1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide

C21H26N4O3S — CID 70710905

About 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide

1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 70710905) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide
• PubChem CID: 70710905
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide
• SMILES: Cc1ncsc1CCN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1
• InChI: InChI=1S/C21H26N4O3S/c1-13-19(29-12-22-13)9-10-24(2)20(27)14-3-8-18-17(11-14)23-21(28)25(18)15-4-6-16(26)7-5-15/h3,8,11-12,15-16,26H,4-7,9-10H2,1-2H3,(H,23,28)
• InChIKey: VSMGKHRAMSUGIQ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide?

The IUPAC name of 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 70710905) is 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide is Cc1ncsc1CCN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1.

What is the InChIKey of 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide?

The InChIKey is VSMGKHRAMSUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-19(29-12-22-13)9-10-24(2)20(27)14-3-8-18-17(11-14)23-21(28)25(18)15-4-6-16(26)7-5-15/h3,8,11-12,15-16,26H,4-7,9-10H2,1-2H3,(H,23,28).

What are the key properties of 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide?

1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70710905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).