1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C28H29N3O3S — CID 167607121

About 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167607121) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167607121
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1ncccc1O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C28H29N3O3S/c1-3-23(32)19-10-11-22-21(16-19)30-28(27-24(33)8-5-13-29-27)31(22)20-7-4-6-18(14-20)15-25(34)26-12-9-17(2)35-26/h5,8-13,16,18,20,33H,3-4,6-7,14-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: KUHOPPBDNQXSRS-QUCCMNQESA-N
• XLogP: 6.77
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167607121) is 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(-c1ncccc1O)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is KUHOPPBDNQXSRS-QUCCMNQESA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-3-23(32)19-10-11-22-21(16-19)30-28(27-24(33)8-5-13-29-27)31(22)20-7-4-6-18(14-20)15-25(34)26-12-9-17(2)35-26/h5,8-13,16,18,20,33H,3-4,6-7,14-15H2,1-2H3/t18-,20+/m1/s1.

What are the key properties of 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 487.63 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-hydroxy-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167607121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).