octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

C13H22N2O2S — CID 66379955

IUPACoctyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1csc(CN)n1
InChIInChI=1S/C13H22N2O2S/c1-2-3-4-5-6-7-8-17-13(16)11-10-18-12(9-14)15-11/h10H,2-9,14H2,1H3
InChIKeyGPWJTWGYBBDGPR-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.12
Rot. Bonds9

About octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate

octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66379955) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameoctyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
PubChem CID66379955
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameoctyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1csc(CN)n1
InChIInChI=1S/C13H22N2O2S/c1-2-3-4-5-6-7-8-17-13(16)11-10-18-12(9-14)15-11/h10H,2-9,14H2,1H3
InChIKeyGPWJTWGYBBDGPR-UHFFFAOYSA-N
XLogP3.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66378778
3-(2-methoxyethoxy)propyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 103403335
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379953
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 104562946
3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66380535
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
CID 113265997
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168

Frequently Asked Questions

What is the IUPAC name of octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (CID 66379955) is octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is CCCCCCCCOC(=O)c1csc(CN)n1.
What is the InChIKey of octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GPWJTWGYBBDGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-3-4-5-6-7-8-17-13(16)11-10-18-12(9-14)15-11/h10H,2-9,14H2,1H3.
What are the key properties of octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66379955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).