ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate

C14H22N2O3S — CID 116537892

IUPACethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1cnc(C)s1)C(C)(C)C
InChIInChI=1S/C14H22N2O3S/c1-6-19-13(18)11(14(3,4)5)12(17)16-8-10-7-15-9(2)20-10/h7,11H,6,8H2,1-5H3,(H,16,17)
InChIKeyKOELGQZWVJCDBV-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.29
Rot. Bonds5

About ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate (PubChem CID 116537892) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
PubChem CID116537892
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCc1cnc(C)s1)C(C)(C)C
InChIInChI=1S/C14H22N2O3S/c1-6-19-13(18)11(14(3,4)5)12(17)16-8-10-7-15-9(2)20-10/h7,11H,6,8H2,1-5H3,(H,16,17)
InChIKeyKOELGQZWVJCDBV-UHFFFAOYSA-N
XLogP2.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate 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

2-amino-3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 76897490
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 79023293
2-amino-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide;dihydrochloride
CID 119861837
2-amino-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 61280646
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
CID 61381264
ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate
CID 114701619
ethyl 3,3-dimethyl-2-[(4-methyl-3-pyridinyl)methylcarbamoyl]butanoate
CID 114957287
3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825746
ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate
CID 104917814
propan-2-yl N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamate
CID 116654769
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537791
ethyl 3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]butanoate
CID 106383119

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate (CID 116537892) is ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCc1cnc(C)s1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate?
The InChIKey is KOELGQZWVJCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-6-19-13(18)11(14(3,4)5)12(17)16-8-10-7-15-9(2)20-10/h7,11H,6,8H2,1-5H3,(H,16,17).
What are the key properties of ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate has a molecular weight of 298.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate is sourced from PubChem (CID 116537892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).