methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate

C11H17N3O3S — CID 66377077

IUPACmethyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1csc(CN)n1
InChIInChI=1S/C11H17N3O3S/c1-14(5-3-4-10(15)17-2)11(16)8-7-18-9(6-12)13-8/h7H,3-6,12H2,1-2H3
InChIKeyHBLMNIWEIJTWOT-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.63
Rot. Bonds6

About methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate

methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate (PubChem CID 66377077) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate
PubChem CID66377077
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1csc(CN)n1
InChIInChI=1S/C11H17N3O3S/c1-14(5-3-4-10(15)17-2)11(16)8-7-18-9(6-12)13-8/h7H,3-6,12H2,1-2H3
InChIKeyHBLMNIWEIJTWOT-UHFFFAOYSA-N
XLogP0.63
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate with MolForge

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Related Compounds

methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate
CID 66376689
2-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-1,3-thiazole-4-carboxamide
CID 79858892
2-(aminomethyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 79378500
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119739739
2-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66377451
2-(aminomethyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 66376486
2-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 102992909
2-(aminomethyl)-N-(2-amino-2-oxoethyl)-N-butyl-1,3-thiazole-4-carboxamide
CID 66376879
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623568
methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 120617892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate (CID 66377077) is methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1csc(CN)n1.
What is the InChIKey of methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate?
The InChIKey is HBLMNIWEIJTWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-14(5-3-4-10(15)17-2)11(16)8-7-18-9(6-12)13-8/h7H,3-6,12H2,1-2H3.
What are the key properties of methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate?
methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate has a molecular weight of 271.34 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate is sourced from PubChem (CID 66377077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).