N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

C21H18ClF3N4O2S3 — CID 121029923

About N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (PubChem CID 121029923) has the molecular formula C21H18ClF3N4O2S3 and a molecular weight of 547.05 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• PubChem CID: 121029923
• Molecular Formula: C21H18ClF3N4O2S3
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.02
• IUPAC Name: N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C21H18ClF3N4O2S3/c22-13-6-5-12(21(23,24)25)10-14(13)26-16(30)11-33-19-29-28-18(34-19)27-17(31)20(7-1-2-8-20)15-4-3-9-32-15/h3-6,9-10H,1-2,7-8,11H2,(H,26,30)(H,27,28,31)
• InChIKey: SPCKBZVHJYRWSA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	6.45
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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (CID 121029923) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The InChIKey is SPCKBZVHJYRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S3/c22-13-6-5-12(21(23,24)25)10-14(13)26-16(30)11-33-19-29-28-18(34-19)27-17(31)20(7-1-2-8-20)15-4-3-9-32-15/h3-6,9-10H,1-2,7-8,11H2,(H,26,30)(H,27,28,31).

What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide has a molecular weight of 547.05 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 121029923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).