N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide

C20H19N3OS2 — CID 91942531

About N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide

N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide (PubChem CID 91942531) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
• PubChem CID: 91942531
• Molecular Formula: C20H19N3OS2
• Molecular Weight: 381.53 g/mol
• Exact Mass: 381.10
• IUPAC Name: N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
• SMILES: Cc1cc(C)c(C=CC(=O)Nc2ccc(Sc3nncs3)cc2)cc1C
• InChI: InChI=1S/C20H19N3OS2/c1-13-10-15(3)16(11-14(13)2)4-9-19(24)22-17-5-7-18(8-6-17)26-20-23-21-12-25-20/h4-12H,1-3H3,(H,22,24)
• InChIKey: YRSQBHNGNIIAKO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?

The IUPAC name of N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide (CID 91942531) is N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide.

What is the SMILES notation for N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?

The canonical SMILES for N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(C=CC(=O)Nc2ccc(Sc3nncs3)cc2)cc1C.

What is the InChIKey of N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?

The InChIKey is YRSQBHNGNIIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-13-10-15(3)16(11-14(13)2)4-9-19(24)22-17-5-7-18(8-6-17)26-20-23-21-12-25-20/h4-12H,1-3H3,(H,22,24).

What are the key properties of N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide?

N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide has a molecular weight of 381.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 91942531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).