[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C16H18N4O4S — CID 27197233

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1c(C)nsc1NC)c1ccccc1
InChIInChI=1S/C16H18N4O4S/c1-9-11(14(17-2)25-20-9)15(22)24-12(10-7-5-4-6-8-10)13(21)19-16(23)18-3/h4-8,12,17H,1-3H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyDEJWMDPUFGIJCR-LBPRGKRZSA-N
MW362.41 g/mol
LogP1.85
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 27197233) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID27197233
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1c(C)nsc1NC)c1ccccc1
InChIInChI=1S/C16H18N4O4S/c1-9-11(14(17-2)25-20-9)15(22)24-12(10-7-5-4-6-8-10)13(21)19-16(23)18-3/h4-8,12,17H,1-3H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyDEJWMDPUFGIJCR-LBPRGKRZSA-N
XLogP1.85
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate with MolForge

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2675381
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196909
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
3-methyl-5-(methylamino)-N-[(1S)-1-phenylethyl]-1,2-thiazole-4-carboxamide
CID 34676266
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666353
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2675148
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017829
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927180
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 27197233) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNC(=O)NC(=O)[C@@H](OC(=O)c1c(C)nsc1NC)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is DEJWMDPUFGIJCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-9-11(14(17-2)25-20-9)15(22)24-12(10-7-5-4-6-8-10)13(21)19-16(23)18-3/h4-8,12,17H,1-3H3,(H2,18,19,21,23)/t12-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 27197233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).