2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride

C17H21ClF3N3O2S — CID 119740731

IUPAC2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCc1cc(CN(C)C(=O)c2csc(CN)n2)cc(C)c1OCC(F)(F)F.Cl
InChIInChI=1S/C17H20F3N3O2S.ClH/c1-10-4-12(5-11(2)15(10)25-9-17(18,19)20)7-23(3)16(24)13-8-26-14(6-21)22-13;/h4-5,8H,6-7,9,21H2,1-3H3;1H
InChIKeyMCWWOSLHVQJMIP-UHFFFAOYSA-N
MW423.89 g/mol
LogP3.85
Rot. Bonds6

About 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119740731) has the molecular formula C17H21ClF3N3O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119740731
Molecular FormulaC17H21ClF3N3O2S
Molecular Weight423.89 g/mol
Exact Mass423.10
IUPAC Name2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCc1cc(CN(C)C(=O)c2csc(CN)n2)cc(C)c1OCC(F)(F)F.Cl
InChIInChI=1S/C17H20F3N3O2S.ClH/c1-10-4-12(5-11(2)15(10)25-9-17(18,19)20)7-23(3)16(24)13-8-26-14(6-21)22-13;/h4-5,8H,6-7,9,21H2,1-3H3;1H
InChIKeyMCWWOSLHVQJMIP-UHFFFAOYSA-N
XLogP3.85
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid
CID 122055345
2-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66377451
2-(aminomethyl)-N-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119681703
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66377068
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119740719
2-(aminomethyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377067
2-(aminomethyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 79378500
(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
CID 120789020
2-(aminomethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119847075
2-(aminomethyl)-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119741467
2-(aminomethyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119712592
2-(2-aminoethyl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 120637590

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride (CID 119740731) is 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride is Cc1cc(CN(C)C(=O)c2csc(CN)n2)cc(C)c1OCC(F)(F)F.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is MCWWOSLHVQJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S.ClH/c1-10-4-12(5-11(2)15(10)25-9-17(18,19)20)7-23(3)16(24)13-8-26-14(6-21)22-13;/h4-5,8H,6-7,9,21H2,1-3H3;1H.
What are the key properties of 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 423.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119740731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).