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

C16H18N2O3S — CID 2970416

IUPACmethyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCC(C(=O)Nc1nc(C)c(C(=O)OC)s1)c1ccccc1
InChIInChI=1S/C16H18N2O3S/c1-4-12(11-8-6-5-7-9-11)14(19)18-16-17-10(2)13(22-16)15(20)21-3/h5-9,12H,4H2,1-3H3,(H,17,18,19)
InChIKeyUHCHTKRCMJLZKI-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.37
Rot. Bonds5

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

methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 2970416) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID2970416
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCC(C(=O)Nc1nc(C)c(C(=O)OC)s1)c1ccccc1
InChIInChI=1S/C16H18N2O3S/c1-4-12(11-8-6-5-7-9-11)14(19)18-16-17-10(2)13(22-16)15(20)21-3/h5-9,12H,4H2,1-3H3,(H,17,18,19)
InChIKeyUHCHTKRCMJLZKI-UHFFFAOYSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate (CID 2970416) is methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate is CCC(C(=O)Nc1nc(C)c(C(=O)OC)s1)c1ccccc1.
What is the InChIKey of methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is UHCHTKRCMJLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-12(11-8-6-5-7-9-11)14(19)18-16-17-10(2)13(22-16)15(20)21-3/h5-9,12H,4H2,1-3H3,(H,17,18,19).
What are the key properties of methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2-phenylbutanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2970416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).