1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

C27H27N3O2S — CID 167560955

About 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167560955) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
• PubChem CID: 167560955
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C27H27N3O2S/c1-3-24(31)19-9-11-23-22(16-19)29-27(21-6-4-5-13-28-21)30(23)20-10-8-18(14-20)15-25(32)26-12-7-17(2)33-26/h4-7,9,11-13,16,18,20H,3,8,10,14-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: VYNWZKASDJOSJV-QUCCMNQESA-N
• XLogP: 6.68
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (CID 167560955) is 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CC[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]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

The InChIKey is VYNWZKASDJOSJV-QUCCMNQESA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-24(31)19-9-11-23-22(16-19)29-27(21-6-4-5-13-28-21)30(23)20-10-8-18(14-20)15-25(32)26-12-7-17(2)33-26/h4-7,9,11-13,16,18,20H,3,8,10,14-15H2,1-2H3/t18-,20+/m1/s1.

What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 457.60 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclopentyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167560955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).