ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate

C11H18N2O2S — CID 64668560

IUPACethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1nc(C)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-9(11(14)15-5-2)12-6-10-13-8(3)7-16-10/h7,9,12H,4-6H2,1-3H3
InChIKeyAFIYSZDBSBBMKT-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate

ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate (PubChem CID 64668560) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
PubChem CID64668560
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1nc(C)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-9(11(14)15-5-2)12-6-10-13-8(3)7-16-10/h7,9,12H,4-6H2,1-3H3
InChIKeyAFIYSZDBSBBMKT-UHFFFAOYSA-N
XLogP1.88
TPSA51.22 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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 61157071
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
CID 61044563
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]pentan-1-ol
CID 111449241
2-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 62856861
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]propanamide
CID 61043134
2-cyano-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55208431
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
1-methylsulfanyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-2-amine
CID 115900037
3-amino-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)hexan-2-one
CID 116552853
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073
(2S)-2-hydroxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 130629082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate (CID 64668560) is ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate is CCOC(=O)C(CC)NCc1nc(C)cs1.
What is the InChIKey of ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
The InChIKey is AFIYSZDBSBBMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-9(11(14)15-5-2)12-6-10-13-8(3)7-16-10/h7,9,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate?
ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate has a molecular weight of 242.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate is sourced from PubChem (CID 64668560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).