(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

C22H28ClN5OS — CID 46542622

About (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 46542622) has the molecular formula C22H28ClN5OS and a molecular weight of 446.02 g/mol. Its IUPAC name is (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 46542622
• Molecular Formula: C22H28ClN5OS
• Molecular Weight: 446.02 g/mol
• Exact Mass: 445.17
• IUPAC Name: (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
• SMILES: CSCCC(NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H28ClN5OS/c1-14(2)13-28-21(23)16(15(3)27-28)9-10-20(29)24-19(11-12-30-4)22-25-17-7-5-6-8-18(17)26-22/h5-10,14,19H,11-13H2,1-4H3,(H,24,29)(H,25,26)/b10-9+
• InChIKey: ZGOQYXCYSLWYJT-MDZDMXLPSA-N
• XLogP: 5.00
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.02
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

The IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (CID 46542622) is (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is CSCCC(NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl)c1nc2ccccc2[nH]1.

What is the InChIKey of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

The InChIKey is ZGOQYXCYSLWYJT-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H28ClN5OS/c1-14(2)13-28-21(23)16(15(3)27-28)9-10-20(29)24-19(11-12-30-4)22-25-17-7-5-6-8-18(17)26-22/h5-10,14,19H,11-13H2,1-4H3,(H,24,29)(H,25,26)/b10-9+.

What are the key properties of (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?

(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 446.02 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 46542622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).