N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

C22H15F3N4O2S2 — CID 44956875

About N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 44956875) has the molecular formula C22H15F3N4O2S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 44956875
• Molecular Formula: C22H15F3N4O2S2
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.06
• IUPAC Name: N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1)Nc1cccc2ccccc12
• InChI: InChI=1S/C22H15F3N4O2S2/c23-22(24,25)16-10-4-3-9-15(16)19(31)27-20-28-29-21(33-20)32-12-18(30)26-17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,26,30)(H,27,28,31)
• InChIKey: XECJWBGAVROLCC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.69
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 N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 44956875) is N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1)Nc1cccc2ccccc12.

What is the InChIKey of N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is XECJWBGAVROLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S2/c23-22(24,25)16-10-4-3-9-15(16)19(31)27-20-28-29-21(33-20)32-12-18(30)26-17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,26,30)(H,27,28,31).

What are the key properties of N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 488.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44956875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).