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

C20H17F3N4O3S2 — CID 44956540

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

3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44956540) has the molecular formula C20H17F3N4O3S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44956540
• Molecular Formula: C20H17F3N4O3S2
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.07
• IUPAC Name: 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)c1
• InChI: InChI=1S/C20H17F3N4O3S2/c1-11-7-12(2)9-13(8-11)17(29)25-18-26-27-19(32-18)31-10-16(28)24-14-3-5-15(6-4-14)30-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: NLRZNBLOVJWELX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	5.04
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 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 44956540) is 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)c1.

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

The InChIKey is NLRZNBLOVJWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S2/c1-11-7-12(2)9-13(8-11)17(29)25-18-26-27-19(32-18)31-10-16(28)24-14-3-5-15(6-4-14)30-20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29).

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

3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 482.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44956540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).