methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate

C16H18N2O3S — CID 17218045

IUPACmethyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCCc2ccccc2)nc1C
InChIInChI=1S/C16H18N2O3S/c1-11-14(15(20)21-2)22-16(17-11)18-13(19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18,19)
InChIKeyYVTHZJSQBAYYLR-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 17218045) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID17218045
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCCc2ccccc2)nc1C
InChIInChI=1S/C16H18N2O3S/c1-11-14(15(20)21-2)22-16(17-11)18-13(19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18,19)
InChIKeyYVTHZJSQBAYYLR-UHFFFAOYSA-N
XLogP3.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60594501
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
methyl 4-methyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxylate
CID 647925
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
methyl 4-methyl-2-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]-1,3-thiazole-5-carboxylate
CID 75465416
methyl 4-methyl-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-1,3-thiazole-5-carboxylate
CID 108807732
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate (CID 17218045) is methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CCCc2ccccc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is YVTHZJSQBAYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-14(15(20)21-2)22-16(17-11)18-13(19)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17218045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).