2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide

C14H14F3N3OS2 — CID 119795174

IUPAC2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(SCC(F)(F)F)c(NC(=O)c2csc(CN)n2)c1
InChIInChI=1S/C14H14F3N3OS2/c1-8-2-3-11(23-7-14(15,16)17)9(4-8)20-13(21)10-6-22-12(5-18)19-10/h2-4,6H,5,7,18H2,1H3,(H,20,21)
InChIKeyDXYHADUVKLXEDB-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.82
Rot. Bonds5

About 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 119795174) has the molecular formula C14H14F3N3OS2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID119795174
Molecular FormulaC14H14F3N3OS2
Molecular Weight361.41 g/mol
Exact Mass361.05
IUPAC Name2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(SCC(F)(F)F)c(NC(=O)c2csc(CN)n2)c1
InChIInChI=1S/C14H14F3N3OS2/c1-8-2-3-11(23-7-14(15,16)17)9(4-8)20-13(21)10-6-22-12(5-18)19-10/h2-4,6H,5,7,18H2,1H3,(H,20,21)
InChIKeyDXYHADUVKLXEDB-UHFFFAOYSA-N
XLogP3.82
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 119726889
2-(aminomethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66381003
2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376863
2-(aminomethyl)-N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66376283
N-(5-acetamido-2-methylphenyl)-2-(aminomethyl)-1,3-thiazole-4-carboxamide
CID 66376845
2-(aminomethyl)-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119819440
2-(2-aminoethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-1,3-thiazole-4-carboxamide
CID 120634539
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66376828
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
CID 114259758
2-(aminomethyl)-N-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66376335
4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 66378065
1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 95774168

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide (CID 119795174) is 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide is Cc1ccc(SCC(F)(F)F)c(NC(=O)c2csc(CN)n2)c1.
What is the InChIKey of 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DXYHADUVKLXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS2/c1-8-2-3-11(23-7-14(15,16)17)9(4-8)20-13(21)10-6-22-12(5-18)19-10/h2-4,6H,5,7,18H2,1H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119795174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).