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

C17H20N2O3S — CID 110442130

IUPACbenzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CC(C)C)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-11(2)9-14(20)19-17-18-12(3)15(23-17)16(21)22-10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyROXKPNNTADJNSC-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.79
Rot. Bonds6

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

benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 110442130) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID110442130
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Namebenzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CC(C)C)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-11(2)9-14(20)19-17-18-12(3)15(23-17)16(21)22-10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,18,19,20)
InChIKeyROXKPNNTADJNSC-UHFFFAOYSA-N
XLogP3.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
benzyl 4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 21008271
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 28803672
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796083
benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 108784888
prop-2-enyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 110441503
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 31288202
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
benzyl 2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108793940
benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21008666

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate (CID 110442130) is benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)CC(C)C)sc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is ROXKPNNTADJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)9-14(20)19-17-18-12(3)15(23-17)16(21)22-10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,18,19,20).
What are the key properties of benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate?
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110442130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).