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

C22H20FN3O2S — CID 76856850

IUPAC3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)N(C)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C22H20FN3O2S/c1-16(27)26(20-6-4-3-5-7-20)22-24-19(15-29-22)12-13-21(28)25(2)14-17-8-10-18(23)11-9-17/h3-13,15H,14H2,1-2H3
InChIKeyFFWMRSUYPPSVKT-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.64
Rot. Bonds6

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

3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 76856850) 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-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
PubChem CID76856850
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCC(=O)N(c1ccccc1)c1nc(C=CC(=O)N(C)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C22H20FN3O2S/c1-16(27)26(20-6-4-3-5-7-20)22-24-19(15-29-22)12-13-21(28)25(2)14-17-8-10-18(23)11-9-17/h3-13,15H,14H2,1-2H3
InChIKeyFFWMRSUYPPSVKT-UHFFFAOYSA-N
XLogP4.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide (CID 76856850) is 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide is CC(=O)N(c1ccccc1)c1nc(C=CC(=O)N(C)Cc2ccc(F)cc2)cs1.
What is the InChIKey of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is FFWMRSUYPPSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-16(27)26(20-6-4-3-5-7-20)22-24-19(15-29-22)12-13-21(28)25(2)14-17-8-10-18(23)11-9-17/h3-13,15H,14H2,1-2H3.
What are the key properties of 3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide?
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 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-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 76856850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).