(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C21H24N4O4S — CID 30589158

IUPAC(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C21H24N4O4S/c1-5-25(14(2)26)21-24-17(13-30-21)11-16(12-22)20(27)23-9-8-15-6-7-18(28-3)19(10-15)29-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,23,27)/b16-11+
InChIKeyASBKICZZHBYXKJ-LFIBNONCSA-N
MW428.51 g/mol
LogP2.80
Rot. Bonds9

About (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 30589158) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID30589158
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C21H24N4O4S/c1-5-25(14(2)26)21-24-17(13-30-21)11-16(12-22)20(27)23-9-8-15-6-7-18(28-3)19(10-15)29-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,23,27)/b16-11+
InChIKeyASBKICZZHBYXKJ-LFIBNONCSA-N
XLogP2.80
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-methoxyethyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663311
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(Z)-3-[butyl(methyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836363
N-[4-[(Z)-2-cyano-3-(3-methylthiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 47046383
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108836439
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 30589158) is (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is CCN(C(C)=O)c1nc(/C=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cs1.
What is the InChIKey of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is ASBKICZZHBYXKJ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-25(14(2)26)21-24-17(13-30-21)11-16(12-22)20(27)23-9-8-15-6-7-18(28-3)19(10-15)29-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,23,27)/b16-11+.
What are the key properties of (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 428.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 30589158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).