4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile

C20H16F3N3S — CID 155028033

IUPAC4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(N(Cc2ccccc2)c2ccc(C#N)c(C(F)(F)F)c2)sc1C
InChIInChI=1S/C20H16F3N3S/c1-13-14(2)27-19(25-13)26(12-15-6-4-3-5-7-15)17-9-8-16(11-24)18(10-17)20(21,22)23/h3-10H,12H2,1-2H3
InChIKeyKHRLPVCECPMCRG-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.99
Rot. Bonds4

About 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 155028033) has the molecular formula C20H16F3N3S and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID155028033
Molecular FormulaC20H16F3N3S
Molecular Weight387.43 g/mol
Exact Mass387.10
IUPAC Name4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(N(Cc2ccccc2)c2ccc(C#N)c(C(F)(F)F)c2)sc1C
InChIInChI=1S/C20H16F3N3S/c1-13-14(2)27-19(25-13)26(12-15-6-4-3-5-7-15)17-9-8-16(11-24)18(10-17)20(21,22)23/h3-10H,12H2,1-2H3
InChIKeyKHRLPVCECPMCRG-UHFFFAOYSA-N
XLogP5.99
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 76321139
4-(Dimethylamino)-2-(3,4-dimethylanilino)-1,3-thiazole-5-carbonitrile
CID 155545312
2-[4-[2-[2-(4-Propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride
CID 70697580
4-methyl-N-phenyl-5-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-thiazol-2-amine
CID 44209802
5-(2-fluorophenyl)-N-(4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 1723002
N-(2,3-dimethylphenyl)-5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 3120290
5-(4-fluorophenyl)-N-(4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 4691246
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 9985412
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine;hydrochloride
CID 10009401
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 10009402
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
CID 10077095
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 10077096

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 155028033) is 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile is Cc1nc(N(Cc2ccccc2)c2ccc(C#N)c(C(F)(F)F)c2)sc1C.
What is the InChIKey of 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KHRLPVCECPMCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3S/c1-13-14(2)27-19(25-13)26(12-15-6-4-3-5-7-15)17-9-8-16(11-24)18(10-17)20(21,22)23/h3-10H,12H2,1-2H3.
What are the key properties of 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 387.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155028033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).