1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one

C121H121F3N10O9S5 — CID 167532896

About 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one

1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167532896) has the molecular formula C121H121F3N10O9S5 and a molecular weight of 2076.69 g/mol. Its IUPAC name is 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167532896
• Molecular Formula: C121H121F3N10O9S5
• Molecular Weight: 2076.69 g/mol
• Exact Mass: 2074.79
• IUPAC Name: 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1cccc(-c2nc3cc(C(=O)CC)ccc3n2[C@H]2CCC[C@@H](CC(=O)c3ccc(C)s3)C2)c1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(C#N)c1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1OC(F)(F)F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1csc3c1CCCC3)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C31H30N2O2S.C30H29F3N2O3S.C30H33N3O2S2.C30H29N3O2S/c1-4-21-8-6-10-24(16-21)31-32-26-19-23(28(34)5-2)13-14-27(26)33(31)25-11-7-9-22(17-25)18-29(35)30-15-12-20(3)36-30;1-3-25(36)20-12-13-24-23(17-20)34-29(22-9-4-5-10-27(22)38-30(31,32)33)35(24)21-8-6-7-19(15-21)16-26(37)28-14-11-18(2)39-28;1-3-26(34)19-12-13-25-24(15-19)32-29(23-17-36-27-10-5-4-9-22(23)27)33(25)21-8-6-7-20(16-21)31-30(35)28-14-11-18(2)37-28;1-3-27(34)22-11-12-26-25(17-22)32-30(23-8-4-7-21(14-23)18-31)33(26)24-9-5-6-20(15-24)16-28(35)29-13-10-19(2)36-29/h1,6,8,10,12-16,19,22,25H,5,7,9,11,17-18H2,2-3H3;4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3;11-15,17,20-21H,3-10,16H2,1-2H3,(H,31,35);4,7-8,10-14,17,20,24H,3,5-6,9,15-16H2,1-2H3/t22-,25+;19-,21+;20-,21+;20-,24+/m1111/s1
• InChIKey: AFDDXQWGKBNCJT-AKARBOLFSA-N
• XLogP: 31.28
• TPSA: 252.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.69
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one (CID 167532896) is 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one is C#Cc1cccc(-c2nc3cc(C(=O)CC)ccc3n2[C@H]2CCC[C@@H](CC(=O)c3ccc(C)s3)C2)c1.CCC(=O)c1ccc2c(c1)nc(-c1cccc(C#N)c1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1OC(F)(F)F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1csc3c1CCCC3)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is AFDDXQWGKBNCJT-AKARBOLFSA-N. The full InChI is InChI=1S/C31H30N2O2S.C30H29F3N2O3S.C30H33N3O2S2.C30H29N3O2S/c1-4-21-8-6-10-24(16-21)31-32-26-19-23(28(34)5-2)13-14-27(26)33(31)25-11-7-9-22(17-25)18-29(35)30-15-12-20(3)36-30;1-3-25(36)20-12-13-24-23(17-20)34-29(22-9-4-5-10-27(22)38-30(31,32)33)35(24)21-8-6-7-19(15-21)16-26(37)28-14-11-18(2)39-28;1-3-26(34)19-12-13-25-24(15-19)32-29(23-17-36-27-10-5-4-9-22(23)27)33(25)21-8-6-7-20(16-21)31-30(35)28-14-11-18(2)37-28;1-3-27(34)22-11-12-26-25(17-22)32-30(23-8-4-7-21(14-23)18-31)33(26)24-9-5-6-20(15-24)16-28(35)29-13-10-19(2)36-29/h1,6,8,10,12-16,19,22,25H,5,7,9,11,17-18H2,2-3H3;4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3;11-15,17,20-21H,3-10,16H2,1-2H3,(H,31,35);4,7-8,10-14,17,20,24H,3,5-6,9,15-16H2,1-2H3/t22-,25+;19-,21+;20-,21+;20-,24+/m1111/s1.

What are the key properties of 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one?

1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 2076.69 g/mol, XLogP of 31.28, 28 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethynylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide;3-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-[2-(trifluoromethoxy)phenyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167532896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).