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

C23H25N5O2S — CID 55482246

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

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 55482246) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
• PubChem CID: 55482246
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
• SMILES: CCOc1ccc2nc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c2c1
• InChI: InChI=1S/C23H25N5O2S/c1-4-30-18-10-11-19-20(14-18)25-23(24-19)31-13-12-21(29)26-22-15(2)27-28(16(22)3)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: PGUXWJFHQBIOHD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 55482246) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is CCOc1ccc2nc(SCCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)[nH]c2c1.

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

The InChIKey is PGUXWJFHQBIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-4-30-18-10-11-19-20(14-18)25-23(24-19)31-13-12-21(29)26-22-15(2)27-28(16(22)3)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,24,25)(H,26,29).

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

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 435.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 55482246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).