2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C28H25ClN6OS — CID 3333565

About 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 3333565) has the molecular formula C28H25ClN6OS and a molecular weight of 529.07 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 3333565
• Molecular Formula: C28H25ClN6OS
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.15
• IUPAC Name: 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H25ClN6OS/c1-19-24(20(2)35(33-19)23-8-4-3-5-9-23)16-30-32-27(36)18-37-28-31-25-10-6-7-11-26(25)34(28)17-21-12-14-22(29)15-13-21/h3-16H,17-18H2,1-2H3,(H,32,36)
• InChIKey: UUWHQHGTGJDAPQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 3333565) is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(-c2ccccc2)c(C)c1C=NNC(=O)CSc1nc2ccccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?

The InChIKey is UUWHQHGTGJDAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6OS/c1-19-24(20(2)35(33-19)23-8-4-3-5-9-23)16-30-32-27(36)18-37-28-31-25-10-6-7-11-26(25)34(28)17-21-12-14-22(29)15-13-21/h3-16H,17-18H2,1-2H3,(H,32,36).

What are the key properties of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 529.07 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 3333565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).