1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one

C150H155F3N14O13S5 — CID 167667761

About 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one

1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one (PubChem CID 167667761) has the molecular formula C150H155F3N14O13S5 and a molecular weight of 2579.30 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one
• PubChem CID: 167667761
• Molecular Formula: C150H155F3N14O13S5
• Molecular Weight: 2579.30 g/mol
• Exact Mass: 2577.05
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1cc2nc(-c3ccccc3C#N)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccc(OC)c(OC)c1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1N1CCOCC1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C33H37N3O3S.C31H34N2O4S.C30H28FN3O2S.2C28H28FN3O2S/c1-3-30(37)24-12-13-29-27(21-24)34-33(26-9-4-5-10-28(26)35-15-17-39-18-16-35)36(29)25-8-6-7-23(19-25)20-31(38)32-14-11-22(2)40-32;1-5-26(34)21-10-12-25-24(17-21)32-31(22-11-13-28(36-3)29(18-22)37-4)33(25)23-8-6-7-20(15-23)16-27(35)30-14-9-19(2)38-30;1-3-27(35)23-15-25-26(16-24(23)31)34(30(33-25)22-10-5-4-8-20(22)17-32)21-9-6-7-19(13-21)14-28(36)29-12-11-18(2)37-29;2*1-3-25(33)20-15-23-24(16-21(20)29)32(28(31-23)22-9-4-5-12-30-22)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27/h4-5,9-14,21,23,25H,3,6-8,15-20H2,1-2H3;9-14,17-18,20,23H,5-8,15-16H2,1-4H3;4-5,8,10-12,15-16,19,21H,3,6-7,9,13-14H2,1-2H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3/t23-,25+;20-,23+;19-,21+;2*18-,19+/m11111/s1
• InChIKey: SWSFTZKOZGMPFT-LSVVFSTLSA-N
• XLogP: 37.28
• TPSA: 340.30 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2579.30
LogP ≤ 5	37.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one (CID 167667761) is 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3ccccc3C#N)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccc(OC)c(OC)c1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1N1CCOCC1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one?

The InChIKey is SWSFTZKOZGMPFT-LSVVFSTLSA-N. The full InChI is InChI=1S/C33H37N3O3S.C31H34N2O4S.C30H28FN3O2S.2C28H28FN3O2S/c1-3-30(37)24-12-13-29-27(21-24)34-33(26-9-4-5-10-28(26)35-15-17-39-18-16-35)36(29)25-8-6-7-23(19-25)20-31(38)32-14-11-22(2)40-32;1-5-26(34)21-10-12-25-24(17-21)32-31(22-11-13-28(36-3)29(18-22)37-4)33(25)23-8-6-7-20(15-23)16-27(35)30-14-9-19(2)38-30;1-3-27(35)23-15-25-26(16-24(23)31)34(30(33-25)22-10-5-4-8-20(22)17-32)21-9-6-7-19(13-21)14-28(36)29-12-11-18(2)37-29;2*1-3-25(33)20-15-23-24(16-21(20)29)32(28(31-23)22-9-4-5-12-30-22)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27/h4-5,9-14,21,23,25H,3,6-8,15-20H2,1-2H3;9-14,17-18,20,23H,5-8,15-16H2,1-4H3;4-5,8,10-12,15-16,19,21H,3,6-7,9,13-14H2,1-2H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3/t23-,25+;20-,23+;19-,21+;2*18-,19+/m11111/s1.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one?

1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one has a molecular weight of 2579.30 g/mol, XLogP of 37.28, 38 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;bis(1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).