N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide

C25H22N4O3S2 — CID 18553037

About N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide (PubChem CID 18553037) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
• PubChem CID: 18553037
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1
• InChI: InChI=1S/C25H22N4O3S2/c1-2-32-21-14-12-20(13-15-21)26-22(30)16-33-25-29-28-24(34-25)27-23(31)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: ZIKVNVHBMTUWRX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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 N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide (CID 18553037) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide.

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

The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide is CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1.

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

The InChIKey is ZIKVNVHBMTUWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-2-32-21-14-12-20(13-15-21)26-22(30)16-33-25-29-28-24(34-25)27-23(31)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,30)(H,27,28,31).

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide has a molecular weight of 490.61 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 18553037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).