3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide

C26H29N5O2S — CID 45182826

About 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide

3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide (PubChem CID 45182826) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
• PubChem CID: 45182826
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
• SMILES: Cc1csc(C(C)NC(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1
• InChI: InChI=1S/C26H29N5O2S/c1-15(2)24(32)30-20-11-21(25(33)28-17(4)26-27-16(3)14-34-26)23-22(12-20)29-18(5)31(23)13-19-9-7-6-8-10-19/h6-12,14-15,17H,13H2,1-5H3,(H,28,33)(H,30,32)
• InChIKey: DMQIPPSIZQLVKE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?

The IUPAC name of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide (CID 45182826) is 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide.

What is the SMILES notation for 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?

The canonical SMILES for 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide is Cc1csc(C(C)NC(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1.

What is the InChIKey of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?

The InChIKey is DMQIPPSIZQLVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-15(2)24(32)30-20-11-21(25(33)28-17(4)26-27-16(3)14-34-26)23-22(12-20)29-18(5)31(23)13-19-9-7-6-8-10-19/h6-12,14-15,17H,13H2,1-5H3,(H,28,33)(H,30,32).

What are the key properties of 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide?

3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 45182826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).