C108H100N24O6S7 — CID 158669977
5-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 158669977) has the molecular formula C108H100N24O6S7 and a molecular weight of 2054.62 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide.
| Compound Name | 5-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide |
|---|---|
| PubChem CID | 158669977 |
| Molecular Formula | C108H100N24O6S7 |
| Molecular Weight | 2054.62 g/mol |
| Exact Mass | 2052.63 |
| IUPAC Name | 5-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide;5-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)thiophene-2-carboxamide |
| SMILES | O=C(Nc1cnccc1N1CCNCC1)c1ccc(-c2ccc3[nH]ccc3c2)s1.O=C(Nc1cnccc1N1CCNCC1)c1ccc(-c2ccc3nc[nH]c3c2)s1.O=C(Nc1cnccc1N1CCNCC1)c1ccc(-c2ccc3occc3c2)s1.O=C(Nc1cnccc1N1CCNCC1)c1ccc(-c2ccc3sccc3c2)s1.O=C(Nc1cnccc1N1CCNCC1)c1ccc(-c2ccc3scnc3c2)s1 |
| InChI | InChI=1S/C22H21N5OS.C22H20N4O2S.C22H20N4OS2.C21H20N6OS.C21H19N5OS2/c28-22(26-18-14-24-7-6-19(18)27-11-9-23-10-12-27)21-4-3-20(29-21)16-1-2-17-15(13-16)5-8-25-17;27-22(25-17-14-24-7-5-18(17)26-10-8-23-9-11-26)21-4-3-20(29-21)16-1-2-19-15(13-16)6-12-28-19;27-22(25-17-14-24-7-5-18(17)26-10-8-23-9-11-26)21-4-3-20(29-21)15-1-2-19-16(13-15)6-12-28-19;28-21(26-17-12-23-6-5-18(17)27-9-7-22-8-10-27)20-4-3-19(29-20)14-1-2-15-16(11-14)25-13-24-15;27-21(25-16-12-23-6-5-17(16)26-9-7-22-8-10-26)20-4-3-18(29-20)14-1-2-19-15(11-14)24-13-28-19/h1-8,13-14,23,25H,9-12H2,(H,26,28);2*1-7,12-14,23H,8-11H2,(H,25,27);1-6,11-13,22H,7-10H2,(H,24,25)(H,26,28);1-6,11-13,22H,7-10H2,(H,25,27) |
| InChIKey | IDVGBGSNHVXKFR-UHFFFAOYSA-N |
| XLogP | 20.29 |
| TPSA | 356.80 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2054.62 |
| LogP ≤ 5 | 20.29 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |