| CAS Number | 1304778-15-1 |
| Catalog Number | AG00A0NH |
| Chemical Name | 1-[(3S)-1-[4-(2-Benzofuranyl)-2-pyrimidinyl]-3-piperidinyl]-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one |
| IUPAC Name | 1-[(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one |
| InChI | InChI=1S/C26H25N5O2/c1-2-30-21-10-4-5-11-22(21)31(26(30)32)19-9-7-15-29(17-19)25-27-14-13-20(28-25)24-16-18-8-3-6-12-23(18)33-24/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1 |
| InChI Key | NXTBLPPTZRPJCA-IBGZPJMESA-N |
| MDL Number | MFCD22683812 |
| Molecular Formula | C26H25N5O2 |
| Molecular Weight | 439.5090 |
| SMILES | O=C1N(C=2C(N1CC)=CC=CC2)[C@@H]3CN(CCC3)C=4N=C(C=CN4)C5=CC=6C(O5)=CC=CC6 |
| Synonyms | TC-F 2,
1304778-15-1,
1-{(3s)-1-[4-(1-Benzofuran-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-3-Ethyl-1,3-Dihydro-2h-Benzimidazol-2-One,
3qj9,
ZINC59062597,
AKOS024458113,
NCGC00379112-01,
1-[(3S)-1-[4-(2-Benzofuranyl)-2-pyrimidinyl]-3-piperidinyl]-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one,
1-Ethyl-3-[1-[4-(benzofuran-2-yl)pyrimidine-2-yl]piperidine-3beta-yl]-1H-benzoimidazole-2(3H)-one,
QJ9,
NXTBLPPTZRPJCA-IBGZPJMESA-N,
|
| Complexity | 706 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 439.201g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 439.519g/mol |
| Monoisotopic Mass | 439.201g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 65.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
Lot Number