N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C22H23N5O3S — CID 2394627

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2394627) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 2394627
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
• SMILES: CCOc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1
• InChI: InChI=1S/C22H23N5O3S/c1-4-30-16-10-11-17-18(12-16)24-22(23-17)31-13-19(28)25-20-14(2)26(3)27(21(20)29)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,23,24)(H,25,28)
• InChIKey: IRJPSSFJTHXUEJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2394627) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]c2c1.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

The InChIKey is IRJPSSFJTHXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-4-30-16-10-11-17-18(12-16)24-22(23-17)31-13-19(28)25-20-14(2)26(3)27(21(20)29)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3,(H,23,24)(H,25,28).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 437.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2394627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).