3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate

C11H18N2O2S — CID 66373104

IUPAC3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)CCOC(=O)c1csc(CCN)n1
InChIInChI=1S/C11H18N2O2S/c1-8(2)4-6-15-11(14)9-7-16-10(13-9)3-5-12/h7-8H,3-6,12H2,1-2H3
InChIKeyNMMAVRACRHMBLO-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.85
Rot. Bonds6

About 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate

3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66373104) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
PubChem CID66373104
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)CCOC(=O)c1csc(CCN)n1
InChIInChI=1S/C11H18N2O2S/c1-8(2)4-6-15-11(14)9-7-16-10(13-9)3-5-12/h7-8H,3-6,12H2,1-2H3
InChIKeyNMMAVRACRHMBLO-UHFFFAOYSA-N
XLogP1.85
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxyethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66378778
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 104562946
methyl (2R)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate;hydrochloride
CID 120632197
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374744
2-(2-aminoethyl)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
CID 66388359
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate
CID 120630215
cycloheptyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373299
2-(2-aminoethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66390920
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615972
(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66372721
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate (CID 66373104) is 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate is CC(C)CCOC(=O)c1csc(CCN)n1.
What is the InChIKey of 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NMMAVRACRHMBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)4-6-15-11(14)9-7-16-10(13-9)3-5-12/h7-8H,3-6,12H2,1-2H3.
What are the key properties of 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate?
3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66373104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).