ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate

C17H20N2O3S — CID 950160

IUPACethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCc2ccccc2)n1
InChIInChI=1S/C17H20N2O3S/c1-2-22-16(21)11-14-12-23-17(18-14)19-15(20)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,18,19,20)
InChIKeyKMQQTOJEJNEPTR-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.21
Rot. Bonds8

About ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 950160) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID950160
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCc2ccccc2)n1
InChIInChI=1S/C17H20N2O3S/c1-2-22-16(21)11-14-12-23-17(18-14)19-15(20)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,18,19,20)
InChIKeyKMQQTOJEJNEPTR-UHFFFAOYSA-N
XLogP3.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2971098
Dodecanamide, N-(4-phenyl-2-thiazolyl)-
CID 3054676
Ptach
CID 11395181
N-(4-methylthiazol-2-yl)-2-phenylacetamide
CID 956653
Ethyl 2-{2-[(4-toluidinocarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 736634
2-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 831465
{2-[(E)-3-(2-Chloro-phenyl)-acryloylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 1082195
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl (2-{[(4-methylphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 3152628
Ethyl {2-[(benzylsulfonyl)amino]-1,3-thiazol-4-yl}acetate
CID 787285
Ethyl 2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 787333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate (CID 950160) is ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCc2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is KMQQTOJEJNEPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-2-22-16(21)11-14-12-23-17(18-14)19-15(20)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 332.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-phenylbutanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 950160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).