N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide

C21H19F3N2OS — CID 7222778

IUPACN-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(-c2nc(C)c(CCNC(=O)c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C21H19F3N2OS/c1-13-5-3-7-16(11-13)20-26-14(2)18(28-20)9-10-25-19(27)15-6-4-8-17(12-15)21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyPWJVNWVGFDPQNY-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.42
Rot. Bonds5

About N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 7222778) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID7222778
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(-c2nc(C)c(CCNC(=O)c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C21H19F3N2OS/c1-13-5-3-7-16(11-13)20-26-14(2)18(28-20)9-10-25-19(27)15-6-4-8-17(12-15)21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyPWJVNWVGFDPQNY-UHFFFAOYSA-N
XLogP5.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 7222778) is N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide is Cc1cccc(-c2nc(C)c(CCNC(=O)c3cccc(C(F)(F)F)c3)s2)c1.
What is the InChIKey of N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PWJVNWVGFDPQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-13-5-3-7-16(11-13)20-26-14(2)18(28-20)9-10-25-19(27)15-6-4-8-17(12-15)21(22,23)24/h3-8,11-12H,9-10H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 404.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 7222778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).