2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C23H17F3N4O3S2 — CID 44956448

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

2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 44956448) has the molecular formula C23H17F3N4O3S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 44956448
• Molecular Formula: C23H17F3N4O3S2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C23H17F3N4O3S2/c24-23(25,26)33-17-10-8-16(9-11-17)27-20(32)13-34-22-30-29-21(35-22)28-19(31)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,27,32)(H,28,29,31)
• InChIKey: XCSKNDGMJBKNMP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.50
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 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 44956448) is 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)Nc1ccc(OC(F)(F)F)cc1.

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

The InChIKey is XCSKNDGMJBKNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S2/c24-23(25,26)33-17-10-8-16(9-11-17)27-20(32)13-34-22-30-29-21(35-22)28-19(31)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,27,32)(H,28,29,31).

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

2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 518.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 44956448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).