methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate

C13H21N3O3S — CID 120617892

IUPACmethyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1csc(CCN)n1
InChIInChI=1S/C13H21N3O3S/c1-19-12(17)5-3-2-4-8-15-13(18)10-9-20-11(16-10)6-7-14/h9H,2-8,14H2,1H3,(H,15,18)
InChIKeyXWJIKJZWOUGYHQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.11
Rot. Bonds9

About methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate

methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate (PubChem CID 120617892) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
PubChem CID120617892
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1csc(CCN)n1
InChIInChI=1S/C13H21N3O3S/c1-19-12(17)5-3-2-4-8-15-13(18)10-9-20-11(16-10)6-7-14/h9H,2-8,14H2,1H3,(H,15,18)
InChIKeyXWJIKJZWOUGYHQ-UHFFFAOYSA-N
XLogP1.11
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
2-(2-aminoethyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3-thiazole-4-carboxamide
CID 120646096
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-(4-ethoxybutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622259
2-(2-aminoethyl)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
CID 66388359
2-(2-aminoethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 106047628
2-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)-1,3-thiazole-4-carboxamide
CID 113327458
2-(2-aminoethyl)-N-(5-hydroxy-4-methylpentyl)-1,3-thiazole-4-carboxamide
CID 106161222
2-(2-aminoethyl)-N-(3-ethenoxypropyl)-1,3-thiazole-4-carboxamide
CID 66391059
2-(2-aminoethyl)-N-(2-methylsulfanylethyl)-1,3-thiazole-4-carboxamide
CID 66388986
2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 120626306
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate (CID 120617892) is methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1csc(CCN)n1.
What is the InChIKey of methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate?
The InChIKey is XWJIKJZWOUGYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-19-12(17)5-3-2-4-8-15-13(18)10-9-20-11(16-10)6-7-14/h9H,2-8,14H2,1H3,(H,15,18).
What are the key properties of methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate?
methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate has a molecular weight of 299.40 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 120617892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).