1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one

C165H172N18O12S5 — CID 167536845

About 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one

1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one (PubChem CID 167536845) has the molecular formula C165H172N18O12S5 and a molecular weight of 2759.64 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one
• PubChem CID: 167536845
• Molecular Formula: C165H172N18O12S5
• Molecular Weight: 2759.64 g/mol
• Exact Mass: 2757.20
• IUPAC Name: 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(C(=O)CC)ccc32)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/5C28H29N3O2S.C25H27N3O2/c5*1-3-25(32)20-11-12-24-23(17-20)30-28(22-9-4-5-14-29-22)31(24)21-8-6-7-19(15-21)16-26(33)27-13-10-18(2)34-27;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/h5*4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3;3,5-6,10-13,16-17,19H,1,4,7-9,14-15H2,2H3/t3*19-,21+;2*19-,21-;17-,19+/m100110/s1
• InChIKey: ARBHJYGGFJFZNS-HXLVQVMHSA-N
• XLogP: 40.89
• TPSA: 389.10 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2759.64
LogP ≤ 5	40.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one?

The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one (CID 167536845) is 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one.

What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one?

The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one is C=CC(=O)C[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(C(=O)CC)ccc32)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one?

The InChIKey is ARBHJYGGFJFZNS-HXLVQVMHSA-N. The full InChI is InChI=1S/5C28H29N3O2S.C25H27N3O2/c5*1-3-25(32)20-11-12-24-23(17-20)30-28(22-9-4-5-14-29-22)31(24)21-8-6-7-19(15-21)16-26(33)27-13-10-18(2)34-27;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/h5*4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3;3,5-6,10-13,16-17,19H,1,4,7-9,14-15H2,2H3/t3*19-,21+;2*19-,21-;17-,19+/m100110/s1.

What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one?

1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one has a molecular weight of 2759.64 g/mol, XLogP of 40.89, 42 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[1-[(1R,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);bis(1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);1-[(1S,3R)-3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 167536845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).