N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C21H23N5OS — CID 4785259

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 4785259) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 4785259
• Molecular Formula: C21H23N5OS
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.16
• IUPAC Name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: Cc1ccc(Cn2nc(C)c(C=CC(=O)Nc3nnc(C4CC4)s3)c2C)cc1
• InChI: InChI=1S/C21H23N5OS/c1-13-4-6-16(7-5-13)12-26-15(3)18(14(2)25-26)10-11-19(27)22-21-24-23-20(28-21)17-8-9-17/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,22,24,27)
• InChIKey: SQTZFAGONWVXFD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 4785259) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(C=CC(=O)Nc3nnc(C4CC4)s3)c2C)cc1.

What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The InChIKey is SQTZFAGONWVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13-4-6-16(7-5-13)12-26-15(3)18(14(2)25-26)10-11-19(27)22-21-24-23-20(28-21)17-8-9-17/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,22,24,27).

What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 393.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4785259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).