N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide

C20H22N6O2S2 — CID 95744584

About N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide

N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 95744584) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

• Compound Name: N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
• PubChem CID: 95744584
• Molecular Formula: C20H22N6O2S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.12
• IUPAC Name: N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
• SMILES: C=CCSc1nnc(NC(=O)CCC(=O)Nc2cnn(CCc3ccccc3)c2)s1
• InChI: InChI=1S/C20H22N6O2S2/c1-2-12-29-20-25-24-19(30-20)23-18(28)9-8-17(27)22-16-13-21-26(14-16)11-10-15-6-4-3-5-7-15/h2-7,13-14H,1,8-12H2,(H,22,27)(H,23,24,28)
• InChIKey: XZAZJKRBJOGCFM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?

The IUPAC name of N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 95744584) is N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide.

What is the SMILES notation for N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?

The canonical SMILES for N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide is C=CCSc1nnc(NC(=O)CCC(=O)Nc2cnn(CCc3ccccc3)c2)s1.

What is the InChIKey of N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?

The InChIKey is XZAZJKRBJOGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-2-12-29-20-25-24-19(30-20)23-18(28)9-8-17(27)22-16-13-21-26(14-16)11-10-15-6-4-3-5-7-15/h2-7,13-14H,1,8-12H2,(H,22,27)(H,23,24,28).

What are the key properties of N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide?

N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 442.57 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 95744584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).