N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide

C22H16F3N5OS — CID 58496100

IUPACN-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1cccnc1)c1ccncc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)16-4-1-5-17(11-16)29-21-30-19(15-3-2-8-27-12-15)18(32-21)13-28-20(31)14-6-9-26-10-7-14/h1-12H,13H2,(H,28,31)(H,29,30)
InChIKeyCTVPZUPWLOCQOI-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.29
Rot. Bonds6

About N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide

N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide (PubChem CID 58496100) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide
PubChem CID58496100
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC NameN-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1cccnc1)c1ccncc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)16-4-1-5-17(11-16)29-21-30-19(15-3-2-8-27-12-15)18(32-21)13-28-20(31)14-6-9-26-10-7-14/h1-12H,13H2,(H,28,31)(H,29,30)
InChIKeyCTVPZUPWLOCQOI-UHFFFAOYSA-N
XLogP5.29
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 88887698
2-[4-phenyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetamide
CID 16738864
2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
CID 29264700
N-[3-(1,1-difluoroethyl)phenyl]-5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 162549510
N-(pyridin-4-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109158163
3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621834
N-(pyridin-3-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxamide
CID 109121178
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113048977
N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91817167
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134798525

Frequently Asked Questions

What is the IUPAC name of N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide (CID 58496100) is N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide is O=C(NCc1sc(Nc2cccc(C(F)(F)F)c2)nc1-c1cccnc1)c1ccncc1.
What is the InChIKey of N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide?
The InChIKey is CTVPZUPWLOCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c23-22(24,25)16-4-1-5-17(11-16)29-21-30-19(15-3-2-8-27-12-15)18(32-21)13-28-20(31)14-6-9-26-10-7-14/h1-12H,13H2,(H,28,31)(H,29,30).
What are the key properties of N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide?
N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-pyridin-3-yl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 58496100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).