ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate

C12H18N2O3S — CID 63022935

IUPACethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C)c1nc(C)cs1
InChIInChI=1S/C12H18N2O3S/c1-4-17-11(16)6-5-10(15)14-9(3)12-13-8(2)7-18-12/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyYCZRSKSYZZRFPW-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.97
Rot. Bonds6

About ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate

ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate (PubChem CID 63022935) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
PubChem CID63022935
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C)c1nc(C)cs1
InChIInChI=1S/C12H18N2O3S/c1-4-17-11(16)6-5-10(15)14-9(3)12-13-8(2)7-18-12/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyYCZRSKSYZZRFPW-UHFFFAOYSA-N
XLogP1.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 82108654
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
2-(2-methoxyethoxy)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 103642136
2-amino-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119875872
1-amino-3-ethoxy-2,2-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 114829359
N-[4-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoylamino]phenyl]propanamide
CID 95311131
2-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 114898569
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
2-methyl-3-(methylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119875883
ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate
CID 60660991
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate (CID 63022935) is ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(C)c1nc(C)cs1.
What is the InChIKey of ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate?
The InChIKey is YCZRSKSYZZRFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-17-11(16)6-5-10(15)14-9(3)12-13-8(2)7-18-12/h7,9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate?
ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate has a molecular weight of 270.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 63022935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).