(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C20H18N4OS — CID 170913286

IUPAC(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nccs2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H18N4OS/c1-14-10-17(15(2)24(14)13-16-6-4-3-5-7-16)11-18(12-21)19(25)23-20-22-8-9-26-20/h3-11H,13H2,1-2H3,(H,22,23,25)/b18-11-
InChIKeyVOBXKNLQXDVDQM-WQRHYEAKSA-N
MW362.46 g/mol
LogP4.16
Rot. Bonds5

About (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913286) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID170913286
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nccs2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H18N4OS/c1-14-10-17(15(2)24(14)13-16-6-4-3-5-7-16)11-18(12-21)19(25)23-20-22-8-9-26-20/h3-11H,13H2,1-2H3,(H,22,23,25)/b18-11-
InChIKeyVOBXKNLQXDVDQM-WQRHYEAKSA-N
XLogP4.16
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916976
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762695
(E)-2-cyano-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714162
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 4012103
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9446836
(E)-3-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24505491

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170913286) is (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2nccs2)c(C)n1Cc1ccccc1.
What is the InChIKey of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is VOBXKNLQXDVDQM-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-14-10-17(15(2)24(14)13-16-6-4-3-5-7-16)11-18(12-21)19(25)23-20-22-8-9-26-20/h3-11H,13H2,1-2H3,(H,22,23,25)/b18-11-.
What are the key properties of (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 362.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).