2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide

C17H17N3O2S — CID 126814228

IUPAC2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESCC(O)c1ncc(C=C(C#N)C(=O)NCCc2ccccc2)s1
InChIInChI=1S/C17H17N3O2S/c1-12(21)17-20-11-15(23-17)9-14(10-18)16(22)19-8-7-13-5-3-2-4-6-13/h2-6,9,11-12,21H,7-8H2,1H3,(H,19,22)
InChIKeyDXIWWSPQZGVFQI-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.46
Rot. Bonds6

About 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide

2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 126814228) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID126814228
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESCC(O)c1ncc(C=C(C#N)C(=O)NCCc2ccccc2)s1
InChIInChI=1S/C17H17N3O2S/c1-12(21)17-20-11-15(23-17)9-14(10-18)16(22)19-8-7-13-5-3-2-4-6-13/h2-6,9,11-12,21H,7-8H2,1H3,(H,19,22)
InChIKeyDXIWWSPQZGVFQI-UHFFFAOYSA-N
XLogP2.46
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(2-morpholin-4-ylpyrimidin-5-yl)-N-(2-phenylethyl)prop-2-enamide
CID 52683223
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 7711309
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674
(E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 30228009
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183908
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
2-cyano-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 78650220
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide (CID 126814228) is 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide is CC(O)c1ncc(C=C(C#N)C(=O)NCCc2ccccc2)s1.
What is the InChIKey of 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is DXIWWSPQZGVFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12(21)17-20-11-15(23-17)9-14(10-18)16(22)19-8-7-13-5-3-2-4-6-13/h2-6,9,11-12,21H,7-8H2,1H3,(H,19,22).
What are the key properties of 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide?
2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 327.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 126814228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).