4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide

C23H17F3N4O2S — CID 11271358

IUPAC4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H17F3N4O2S/c1-14-5-6-16(21(31)28-17-3-2-4-18(12-17)32-23(24,25)26)11-19(14)29-22-30-20(13-33-22)15-7-9-27-10-8-15/h2-13H,1H3,(H,28,31)(H,29,30)
InChIKeyIIBKMTIITZWBBB-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.41
Rot. Bonds6

About 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide

4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 11271358) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID11271358
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H17F3N4O2S/c1-14-5-6-16(21(31)28-17-3-2-4-18(12-17)32-23(24,25)26)11-19(14)29-22-30-20(13-33-22)15-7-9-27-10-8-15/h2-13H,1H3,(H,28,31)(H,29,30)
InChIKeyIIBKMTIITZWBBB-UHFFFAOYSA-N
XLogP6.41
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_M(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 11271358) is 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is IIBKMTIITZWBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c1-14-5-6-16(21(31)28-17-3-2-4-18(12-17)32-23(24,25)26)11-19(14)29-22-30-20(13-33-22)15-7-9-27-10-8-15/h2-13H,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 470.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 11271358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).