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

C22H20FN3O2S — CID 74713885

IUPAC3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)NCCc2ccc(F)cc2)cs1
InChIInChI=1S/C22H20FN3O2S/c1-16(27)26(20-5-3-2-4-6-20)22-25-19(15-29-22)11-12-21(28)24-14-13-17-7-9-18(23)10-8-17/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyQBGZVFBGRMTAJZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.34
Rot. Bonds7

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

3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 74713885) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID74713885
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)NCCc2ccc(F)cc2)cs1
InChIInChI=1S/C22H20FN3O2S/c1-16(27)26(20-5-3-2-4-6-20)22-25-19(15-29-22)11-12-21(28)24-14-13-17-7-9-18(23)10-8-17/h2-12,15H,13-14H2,1H3,(H,24,28)
InChIKeyQBGZVFBGRMTAJZ-UHFFFAOYSA-N
XLogP4.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.34
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

3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-hexylprop-2-enamide
CID 75128821
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856850
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163338
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
(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-chlorophenyl)methyl]prop-2-enamide
CID 9209863
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(oxolan-2-yl)ethyl]prop-2-enamide
CID 55597221
(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-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
CID 26635625
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)prop-2-enamide
CID 9185047

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 74713885) is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is CC(=O)N(c1ccccc1)c1nc(C=CC(=O)NCCc2ccc(F)cc2)cs1.
What is the InChIKey of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is QBGZVFBGRMTAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-16(27)26(20-5-3-2-4-6-20)22-25-19(15-29-22)11-12-21(28)24-14-13-17-7-9-18(23)10-8-17/h2-12,15H,13-14H2,1H3,(H,24,28).
What are the key properties of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 4.34, 7 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-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 74713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).