N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

C20H19F3N2OS — CID 53272309

IUPACN-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1ccc(-c2cnc(CNCc3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C20H19F3N2OS/c1-2-26-16-9-7-14(8-10-16)18-12-25-19(27-18)13-24-11-15-5-3-4-6-17(15)20(21,22)23/h3-10,12,24H,2,11,13H2,1H3
InChIKeyHPPBQMQRPIRKEB-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.52
Rot. Bonds7

About N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine (PubChem CID 53272309) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
PubChem CID53272309
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1ccc(-c2cnc(CNCc3ccccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C20H19F3N2OS/c1-2-26-16-9-7-14(8-10-16)18-12-25-19(27-18)13-24-11-15-5-3-4-6-17(15)20(21,22)23/h3-10,12,24H,2,11,13H2,1H3
InChIKeyHPPBQMQRPIRKEB-UHFFFAOYSA-N
XLogP5.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512250
(Z)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369023
1-(2-(2-Ethoxyphenyl)-1-(thiazol-5-yl)ethyl)piperazine
CID 44414749
N-[[5-(4-phenoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293588
N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293652
N'-methyl-N'-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 177643496
N,N'-dimethyl-N'-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 177655385
5-(4-Methoxy-phenyl)-2-p-tolyl-thiazole
CID 11565401
2-(4-Methoxyphenyl)-5-phenyl-1,3-thiazole
CID 11265635
(2,3-Difluoro-4-methoxybenzyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
CID 50971454
(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 97234662
(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 97242264

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine (CID 53272309) is N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine is CCOc1ccc(-c2cnc(CNCc3ccccc3C(F)(F)F)s2)cc1.
What is the InChIKey of N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is HPPBQMQRPIRKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-2-26-16-9-7-14(8-10-16)18-12-25-19(27-18)13-24-11-15-5-3-4-6-17(15)20(21,22)23/h3-10,12,24H,2,11,13H2,1H3.
What are the key properties of N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 392.45 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 53272309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).