1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide

C119H115N13O10S4 — CID 167698159

About 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide

1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide (PubChem CID 167698159) has the molecular formula C119H115N13O10S4 and a molecular weight of 2015.58 g/mol. Its IUPAC name is 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide
• PubChem CID: 167698159
• Molecular Formula: C119H115N13O10S4
• Molecular Weight: 2015.58 g/mol
• Exact Mass: 2013.78
• IUPAC Name: 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide
• SMILES: C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)Nc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(-c3ccccc3)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C33H31N3O2S.C30H30N4O3S.C29H27N3O2S.C27H27N3O3S/c1-2-29(37)24-14-15-28-27(21-24)35-33(26-13-6-7-18-34-26)36(28)25-12-8-9-22(19-25)20-30(38)32-17-16-31(39-32)23-10-4-3-5-11-23;1-3-25(35)20-11-12-24-23(18-20)32-30(22-10-5-6-15-31-22)34(24)21-9-7-8-19(16-21)17-26(36)27-13-14-29(38-27)33-28(37)4-2;1-3-22-12-14-28(35-22)27(34)17-19-8-7-9-21(16-19)32-25-13-11-20(26(33)4-2)18-24(25)31-29(32)23-10-5-6-15-30-23;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21/h3-7,10-11,13-18,21-22,25H,2,8-9,12,19-20H2,1H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3/t22-,25+;2*19-,21+;18-,20+/m0000/s1
• InChIKey: XYZPDONFWURYRV-PZLSUWGISA-N
• XLogP: 28.30
• TPSA: 297.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.58
LogP ≤ 5	28.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?

The IUPAC name of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide (CID 167698159) is 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide.

What is the SMILES notation for 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?

The canonical SMILES for 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide is C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)Nc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(-c3ccccc3)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?

The InChIKey is XYZPDONFWURYRV-PZLSUWGISA-N. The full InChI is InChI=1S/C33H31N3O2S.C30H30N4O3S.C29H27N3O2S.C27H27N3O3S/c1-2-29(37)24-14-15-28-27(21-24)35-33(26-13-6-7-18-34-26)36(28)25-12-8-9-22(19-25)20-30(38)32-17-16-31(39-32)23-10-4-3-5-11-23;1-3-25(35)20-11-12-24-23(18-20)32-30(22-10-5-6-15-31-22)34(24)21-9-7-8-19(16-21)17-26(36)27-13-14-29(38-27)33-28(37)4-2;1-3-22-12-14-28(35-22)27(34)17-19-8-7-9-21(16-19)32-25-13-11-20(26(33)4-2)18-24(25)31-29(32)23-10-5-6-15-30-23;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21/h3-7,10-11,13-18,21-22,25H,2,8-9,12,19-20H2,1H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3/t22-,25+;2*19-,21+;18-,20+/m0000/s1.

What are the key properties of 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide?

1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide has a molecular weight of 2015.58 g/mol, XLogP of 28.30, 30 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-oxo-2-(5-phenylthiophen-2-yl)ethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 167698159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).