methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one

C142H146N17O14S4+ — CID 167643499

About methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one

methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one (PubChem CID 167643499) has the molecular formula C142H146N17O14S4+ and a molecular weight of 2443.10 g/mol. Its IUPAC name is methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one.

Molecular Properties

• Compound Name: methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one
• PubChem CID: 167643499
• Molecular Formula: C142H146N17O14S4+
• Molecular Weight: 2443.10 g/mol
• Exact Mass: 2441.01
• IUPAC Name: methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one
• SMILES: C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)C[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(C(=O)CC)ccc32)C1.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([N+](C)=O)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C32H33N3O3S.C30H30N4O3S.C28H29N4O3S.C27H27N3O3S.C25H27N3O2/c1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26;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;1-3-24(33)19-10-11-23-22(17-19)30-28(21-9-4-5-14-29-21)32(23)20-8-6-7-18(15-20)16-25(34)26-12-13-27(36-26)31(2)35;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;1-3-20(29)15-17-8-7-9-19(14-17)28-23-12-11-18(24(30)4-2)16-22(23)27-25(28)21-10-5-6-13-26-21/h3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);4-5,9-14,17-18,20H,3,6-8,15-16H2,1-2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3;3,5-6,10-13,16-17,19H,1,4,7-9,14-15H2,2H3/q;;+1;;/t21-,23+;19-,21+;2*18-,20+;17-,19+/m00000/s1
• InChIKey: PMVZGKWEHAKSHB-WWYMFILXSA-N
• XLogP: 32.95
• TPSA: 399.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 41
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.10
LogP ≤ 5	32.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one (CID 167643499) is methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one.

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

The canonical SMILES for methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one is C=CC(=O)CCc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)ccc43)C2)s1.C=CC(=O)C[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(C(=O)CC)ccc32)C1.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([N+](C)=O)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 methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one?

The InChIKey is PMVZGKWEHAKSHB-WWYMFILXSA-N. The full InChI is InChI=1S/C32H33N3O3S.C30H30N4O3S.C28H29N4O3S.C27H27N3O3S.C25H27N3O2/c1-3-24(36)12-13-25-14-16-31(39-25)30(38)19-21-8-7-9-23(18-21)35-28-15-11-22(29(37)4-2)20-27(28)34-32(35)26-10-5-6-17-33-26;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;1-3-24(33)19-10-11-23-22(17-19)30-28(21-9-4-5-14-29-21)32(23)20-8-6-7-18(15-20)16-25(34)26-12-13-27(36-26)31(2)35;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;1-3-20(29)15-17-8-7-9-19(14-17)28-23-12-11-18(24(30)4-2)16-22(23)27-25(28)21-10-5-6-13-26-21/h3,5-6,10-11,14-17,20-21,23H,1,4,7-9,12-13,18-19H2,2H3;4-6,10-15,18-19,21H,2-3,7-9,16-17H2,1H3,(H,33,37);4-5,9-14,17-18,20H,3,6-8,15-16H2,1-2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3;3,5-6,10-13,16-17,19H,1,4,7-9,14-15H2,2H3/q;;+1;;/t21-,23+;19-,21+;2*18-,20+;17-,19+/m00000/s1.

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

methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one has a molecular weight of 2443.10 g/mol, XLogP of 32.95, 41 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;methyl-oxo-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]azanium;5-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]pent-1-en-3-one;N-[5-[2-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]acetyl]thiophen-2-yl]prop-2-enamide;1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 167643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).