N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22N8O2S — CID 50751154

About N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 50751154) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 50751154
• Molecular Formula: C23H22N8O2S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.16
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)NCc2nc3ccccc3[nH]2)n1C
• InChI: InChI=1S/C23H22N8O2S/c1-14-15(22(33)31-10-6-5-9-19(31)25-14)11-20-28-29-23(30(20)2)34-13-21(32)24-12-18-26-16-7-3-4-8-17(16)27-18/h3-10H,11-13H2,1-2H3,(H,24,32)(H,26,27)
• InChIKey: YELCHLCXDYRAEX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 50751154) is N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)NCc2nc3ccccc3[nH]2)n1C.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is YELCHLCXDYRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-14-15(22(33)31-10-6-5-9-19(31)25-14)11-20-28-29-23(30(20)2)34-13-21(32)24-12-18-26-16-7-3-4-8-17(16)27-18/h3-10H,11-13H2,1-2H3,(H,24,32)(H,26,27).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.55 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50751154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).