N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C20H16F3N3OS — CID 3443963

IUPACN-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC=CCNc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1
InChIInChI=1S/C20H16F3N3OS/c1-2-9-24-19-26-17(12-28-19)13-5-4-8-16(11-13)25-18(27)14-6-3-7-15(10-14)20(21,22)23/h2-8,10-12H,1,9H2,(H,24,26)(H,25,27)
InChIKeyJIJBRDXOFURLRJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.68
Rot. Bonds6

About N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 3443963) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID3443963
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC NameN-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC=CCNc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1
InChIInChI=1S/C20H16F3N3OS/c1-2-9-24-19-26-17(12-28-19)13-5-4-8-16(11-13)25-18(27)14-6-3-7-15(10-14)20(21,22)23/h2-8,10-12H,1,9H2,(H,24,26)(H,25,27)
InChIKeyJIJBRDXOFURLRJ-UHFFFAOYSA-N
XLogP5.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3526553
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523
2-methyl-N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 5100026
5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 127048416
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
4-fluoro-N-[4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 4224045
(2R)-2-ethyl-N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]hexanamide
CID 7261173
N-(4-phenyl-1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2344834
N-[3-[4-(hydroxycarbamoyl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 10126715
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 112852063

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 3443963) is N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide is C=CCNc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1.
What is the InChIKey of N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JIJBRDXOFURLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-2-9-24-19-26-17(12-28-19)13-5-4-8-16(11-13)25-18(27)14-6-3-7-15(10-14)20(21,22)23/h2-8,10-12H,1,9H2,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 403.43 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3443963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).