4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

C23H17F3N4OS2 — CID 139506141

About 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 139506141) has the molecular formula C23H17F3N4OS2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 139506141
• Molecular Formula: C23H17F3N4OS2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.08
• IUPAC Name: 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: CN(Sc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H17F3N4OS2/c1-30(17-9-7-16(8-10-17)23(24,25)26)33-18-11-5-15(6-12-18)21(31)29-22-28-20(14-32-22)19-4-2-3-13-27-19/h2-14H,1H3,(H,28,29,31)
• InChIKey: UVEJBTKAYJLSDK-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide (CID 139506141) is 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide is CN(Sc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is UVEJBTKAYJLSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4OS2/c1-30(17-9-7-16(8-10-17)23(24,25)26)33-18-11-5-15(6-12-18)21(31)29-22-28-20(14-32-22)19-4-2-3-13-27-19/h2-14H,1H3,(H,28,29,31).

What are the key properties of 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 486.54 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-methyl-4-(trifluoromethyl)anilino]sulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 139506141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).