4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

C22H27F3N4O2S2 — CID 44956893

About 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 44956893) has the molecular formula C22H27F3N4O2S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 44956893
• Molecular Formula: C22H27F3N4O2S2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)s2)CC1
• InChI: InChI=1S/C22H27F3N4O2S2/c1-2-3-4-14-5-7-15(8-6-14)19(31)27-20-28-29-21(33-20)32-13-18(30)26-17-11-9-16(10-12-17)22(23,24)25/h9-12,14-15H,2-8,13H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: SOZGAHRUHUAEOC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (CID 44956893) is 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)s2)CC1.

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

The InChIKey is SOZGAHRUHUAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2S2/c1-2-3-4-14-5-7-15(8-6-14)19(31)27-20-28-29-21(33-20)32-13-18(30)26-17-11-9-16(10-12-17)22(23,24)25/h9-12,14-15H,2-8,13H2,1H3,(H,26,30)(H,27,28,31).

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

4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 44956893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).