methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate

C11H14F3N3O3S — CID 66375719

IUPACmethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1csc(CN)n1
InChIInChI=1S/C11H14F3N3O3S/c1-20-9(18)2-3-17(6-11(12,13)14)10(19)7-5-21-8(4-15)16-7/h5H,2-4,6,15H2,1H3
InChIKeyJIMYTJONEKBSNY-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.17
Rot. Bonds6

About methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 66375719) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID66375719
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Namemethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1csc(CN)n1
InChIInChI=1S/C11H14F3N3O3S/c1-20-9(18)2-3-17(6-11(12,13)14)10(19)7-5-21-8(4-15)16-7/h5H,2-4,6,15H2,1H3
InChIKeyJIMYTJONEKBSNY-UHFFFAOYSA-N
XLogP1.17
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate with MolForge

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Related Compounds

Cobicistat metabolite M9.1
CID 69479782
methyl N-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]carbamate
CID 51095277
Methyl 4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinecarboxylate
CID 72937370
2-isopropyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 91832568
2-(aminomethyl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 121577427
N-ethyl-2-fluoro-1,3-thiazole-4-carboxamide
CID 67765171
2-fluoro-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 118603833
N-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 121261436
N-ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 121264029
Ethyl 4-(4,4-difluoropiperidine-1-carbonyl)thiazole-2-carboxylate
CID 121304037
(S)-Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)thiazole-2-carboxylate
CID 121307731
N-ethyl-2-fluoro-N-methyl-1,3-thiazole-4-carboxamide
CID 123730947

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 66375719) is methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1csc(CN)n1.
What is the InChIKey of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is JIMYTJONEKBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-20-9(18)2-3-17(6-11(12,13)14)10(19)7-5-21-8(4-15)16-7/h5H,2-4,6,15H2,1H3.
What are the key properties of methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 325.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 66375719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).