3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide

C22H21N3O2S — CID 78758975

IUPAC3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)Nc2cc(C)ccc2C)cs1
InChIInChI=1S/C22H21N3O2S/c1-15-9-10-16(2)20(13-15)24-21(27)12-11-18-14-28-22(23-18)25(17(3)26)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,24,27)
InChIKeyWKOQHESBIABJQB-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.10
Rot. Bonds5

About 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide

3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 78758975) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID78758975
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)Nc2cc(C)ccc2C)cs1
InChIInChI=1S/C22H21N3O2S/c1-15-9-10-16(2)20(13-15)24-21(27)12-11-18-14-28-22(23-18)25(17(3)26)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,24,27)
InChIKeyWKOQHESBIABJQB-UHFFFAOYSA-N
XLogP5.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
CID 26517555
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26700011
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26699998
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enamide
CID 55514399
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 55878749
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-piperidin-1-ylprop-2-enamide
CID 9271884
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 74713885

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide (CID 78758975) is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(C=CC(=O)Nc2cc(C)ccc2C)cs1.
What is the InChIKey of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is WKOQHESBIABJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-9-10-16(2)20(13-15)24-21(27)12-11-18-14-28-22(23-18)25(17(3)26)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,24,27).
What are the key properties of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 391.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 78758975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).