(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

C21H20N4O2S — CID 170914281

IUPAC(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nc(C)cs3)c2C)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-12-28-21(23-13)24-20(26)17(11-22)10-16-9-14(2)25(15(16)3)18-5-7-19(27-4)8-6-18/h5-10,12H,1-4H3,(H,23,24,26)/b17-10-
InChIKeyHSXFPLIVMWBRGL-YVLHZVERSA-N
MW392.48 g/mol
LogP4.41
Rot. Bonds5

About (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170914281) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID170914281
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nc(C)cs3)c2C)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-12-28-21(23-13)24-20(26)17(11-22)10-16-9-14(2)25(15(16)3)18-5-7-19(27-4)8-6-18/h5-10,12H,1-4H3,(H,23,24,26)/b17-10-
InChIKeyHSXFPLIVMWBRGL-YVLHZVERSA-N
XLogP4.41
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170914422
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170914281) is (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3nc(C)cs3)c2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is HSXFPLIVMWBRGL-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-12-28-21(23-13)24-20(26)17(11-22)10-16-9-14(2)25(15(16)3)18-5-7-19(27-4)8-6-18/h5-10,12H,1-4H3,(H,23,24,26)/b17-10-.
What are the key properties of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 392.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170914281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).