N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

C21H19F3N4O3S3 — CID 121029924

About N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (PubChem CID 121029924) has the molecular formula C21H19F3N4O3S3 and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• PubChem CID: 121029924
• Molecular Formula: C21H19F3N4O3S3
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C21H19F3N4O3S3/c22-21(23,24)31-14-7-5-13(6-8-14)25-16(29)12-33-19-28-27-18(34-19)26-17(30)20(9-1-2-10-20)15-4-3-11-32-15/h3-8,11H,1-2,9-10,12H2,(H,25,29)(H,26,27,30)
• InChIKey: MUVYPXMFZMHDLD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	5.68
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 N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?

The IUPAC name of N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (CID 121029924) is N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

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

The canonical SMILES for N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is MUVYPXMFZMHDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S3/c22-21(23,24)31-14-7-5-13(6-8-14)25-16(29)12-33-19-28-27-18(34-19)26-17(30)20(9-1-2-10-20)15-4-3-11-32-15/h3-8,11H,1-2,9-10,12H2,(H,25,29)(H,26,27,30).

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

N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 121029924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).