(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide

C16H15N3O2S — CID 98361164

IUPAC(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C16H15N3O2S/c1-18-16(21)12(9-17)15(20)13-10-22-14(19-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-8H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyUMHFQDUTEPUTKR-LBPRGKRZSA-N
MW313.38 g/mol
LogP2.00
Rot. Bonds6

About (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide

(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide (PubChem CID 98361164) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
PubChem CID98361164
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C16H15N3O2S/c1-18-16(21)12(9-17)15(20)13-10-22-14(19-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-8H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyUMHFQDUTEPUTKR-LBPRGKRZSA-N
XLogP2.00
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783040
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 99787549
N-(4-hydroxy-2,2-dimethylpentyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 111479812
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
CID 154747423
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
N-(1-methylpiperidin-4-yl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783188
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
[3-(methylamino)piperidin-1-yl]-[2-(2-phenylethyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119490541
N-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 166225827
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide (CID 98361164) is (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide is CNC(=O)[C@@H](C#N)C(=O)c1csc(CCc2ccccc2)n1.
What is the InChIKey of (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide?
The InChIKey is UMHFQDUTEPUTKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-18-16(21)12(9-17)15(20)13-10-22-14(19-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-8H2,1H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide?
(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide has a molecular weight of 313.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 98361164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).