3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide

C23H20ClN5O3S2 — CID 40833193

About 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 40833193) has the molecular formula C23H20ClN5O3S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 40833193
• Molecular Formula: C23H20ClN5O3S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.07
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)NCCc2ccccc2)s1
• InChI: InChI=1S/C23H20ClN5O3S2/c1-14-19(20(29-32-14)16-9-5-6-10-17(16)24)21(31)26-22-27-28-23(34-22)33-13-18(30)25-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,25,30)(H,26,27,31)
• InChIKey: BNCKAEAFPCXRDO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (CID 40833193) is 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)NCCc2ccccc2)s1.

What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The InChIKey is BNCKAEAFPCXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S2/c1-14-19(20(29-32-14)16-9-5-6-10-17(16)24)21(31)26-22-27-28-23(34-22)33-13-18(30)25-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,25,30)(H,26,27,31).

What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 40833193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).