1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile

C118H114N10O9S4 — CID 167579733

IUPAC1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)O)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C31H30N2O2S.C30H29N3O2S.C30H32N2O2S.C27H23N3O3S/c1-4-24-14-16-30(36-24)29(35)18-21-10-8-11-23(17-21)33-27-15-13-22(28(34)5-2)19-26(27)32-31(33)25-12-7-6-9-20(25)3;1-3-27(34)21-12-13-26-25(17-21)32-30(24-10-5-4-8-22(24)18-31)33(26)23-9-6-7-20(15-23)16-28(35)29-14-11-19(2)36-29;1-4-27(33)22-13-14-26-25(18-22)31-30(24-11-6-5-8-19(24)2)32(26)23-10-7-9-21(16-23)17-28(34)29-15-12-20(3)35-29;1-2-20-10-12-25(34-20)24(31)15-17-6-5-7-19(14-17)30-23-11-9-18(27(32)33)16-22(23)29-26(30)21-8-3-4-13-28-21/h1,6-7,9,12-16,19,21,23H,5,8,10-11,17-18H2,2-3H3;4-5,8,10-14,17,20,23H,3,6-7,9,15-16H2,1-2H3;5-6,8,11-15,18,21,23H,4,7,9-10,16-17H2,1-3H3;1,3-4,8-13,16-17,19H,5-7,14-15H2,(H,32,33)/t21-,23+;20-,23+;21-,23+;17-,19+/m1111/s1
InChIKeyHACDCHMNALRELK-QUOHKFQISA-N
MW1944.54 g/mol
LogP29.02
Rot. Bonds27

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile (PubChem CID 167579733) has the molecular formula C118H114N10O9S4 and a molecular weight of 1944.54 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile
PubChem CID167579733
Molecular FormulaC118H114N10O9S4
Molecular Weight1944.54 g/mol
Exact Mass1942.77
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)O)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C31H30N2O2S.C30H29N3O2S.C30H32N2O2S.C27H23N3O3S/c1-4-24-14-16-30(36-24)29(35)18-21-10-8-11-23(17-21)33-27-15-13-22(28(34)5-2)19-26(27)32-31(33)25-12-7-6-9-20(25)3;1-3-27(34)21-12-13-26-25(17-21)32-30(24-10-5-4-8-22(24)18-31)33(26)23-9-6-7-20(15-23)16-28(35)29-14-11-19(2)36-29;1-4-27(33)22-13-14-26-25(18-22)31-30(24-11-6-5-8-19(24)2)32(26)23-10-7-9-21(16-23)17-28(34)29-15-12-20(3)35-29;1-2-20-10-12-25(34-20)24(31)15-17-6-5-7-19(14-17)30-23-11-9-18(27(32)33)16-22(23)29-26(30)21-8-3-4-13-28-21/h1,6-7,9,12-16,19,21,23H,5,8,10-11,17-18H2,2-3H3;4-5,8,10-14,17,20,23H,3,6-7,9,15-16H2,1-2H3;5-6,8,11-15,18,21,23H,4,7,9-10,16-17H2,1-3H3;1,3-4,8-13,16-17,19H,5-7,14-15H2,(H,32,33)/t21-,23+;20-,23+;21-,23+;17-,19+/m1111/s1
InChIKeyHACDCHMNALRELK-QUOHKFQISA-N
XLogP29.02
TPSA264.75 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001944.54
LogP ≤ 529.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile (CID 167579733) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4C)nc4cc(C(=O)CC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)O)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?
The InChIKey is HACDCHMNALRELK-QUOHKFQISA-N. The full InChI is InChI=1S/C31H30N2O2S.C30H29N3O2S.C30H32N2O2S.C27H23N3O3S/c1-4-24-14-16-30(36-24)29(35)18-21-10-8-11-23(17-21)33-27-15-13-22(28(34)5-2)19-26(27)32-31(33)25-12-7-6-9-20(25)3;1-3-27(34)21-12-13-26-25(17-21)32-30(24-10-5-4-8-22(24)18-31)33(26)23-9-6-7-20(15-23)16-28(35)29-14-11-19(2)36-29;1-4-27(33)22-13-14-26-25(18-22)31-30(24-11-6-5-8-19(24)2)32(26)23-10-7-9-21(16-23)17-28(34)29-15-12-20(3)35-29;1-2-20-10-12-25(34-20)24(31)15-17-6-5-7-19(14-17)30-23-11-9-18(27(32)33)16-22(23)29-26(30)21-8-3-4-13-28-21/h1,6-7,9,12-16,19,21,23H,5,8,10-11,17-18H2,2-3H3;4-5,8,10-14,17,20,23H,3,6-7,9,15-16H2,1-2H3;5-6,8,11-15,18,21,23H,4,7,9-10,16-17H2,1-3H3;1,3-4,8-13,16-17,19H,5-7,14-15H2,(H,32,33)/t21-,23+;20-,23+;21-,23+;17-,19+/m1111/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile?
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile has a molecular weight of 1944.54 g/mol, XLogP of 29.02, 27 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-methylphenyl)benzimidazol-5-yl]propan-1-one;1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;1-[2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile is sourced from PubChem (CID 167579733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).