4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C22H23N3O3S2 — CID 42805453

About 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 42805453) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 42805453
• Molecular Formula: C22H23N3O3S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.12
• IUPAC Name: 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCc1ccc(C(=O)Nc2nnc(SCC(=O)c3ccc(OC)cc3)s2)cc1
• InChI: InChI=1S/C22H23N3O3S2/c1-3-4-5-15-6-8-17(9-7-15)20(27)23-21-24-25-22(30-21)29-14-19(26)16-10-12-18(28-2)13-11-16/h6-13H,3-5,14H2,1-2H3,(H,23,24,27)
• InChIKey: GRFLCUNYOILXJU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 42805453) is 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCCCc1ccc(C(=O)Nc2nnc(SCC(=O)c3ccc(OC)cc3)s2)cc1.

What is the InChIKey of 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is GRFLCUNYOILXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-3-4-5-15-6-8-17(9-7-15)20(27)23-21-24-25-22(30-21)29-14-19(26)16-10-12-18(28-2)13-11-16/h6-13H,3-5,14H2,1-2H3,(H,23,24,27).

What are the key properties of 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 42805453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).