(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C22H21FN2O2S — CID 26022578

IUPAC(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCCc3ccc(F)cc3)c2)cs1
InChIInChI=1S/C22H21FN2O2S/c1-16-25-20(15-28-16)14-27-21-4-2-3-18(13-21)7-10-22(26)24-12-11-17-5-8-19(23)9-6-17/h2-10,13,15H,11-12,14H2,1H3,(H,24,26)/b10-7+
InChIKeyDRQPQGKPHSBAMC-JXMROGBWSA-N
MW396.49 g/mol
LogP4.54
Rot. Bonds8

About (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 26022578) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID26022578
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCCc3ccc(F)cc3)c2)cs1
InChIInChI=1S/C22H21FN2O2S/c1-16-25-20(15-28-16)14-27-21-4-2-3-18(13-21)7-10-22(26)24-12-11-17-5-8-19(23)9-6-17/h2-10,13,15H,11-12,14H2,1H3,(H,24,26)/b10-7+
InChIKeyDRQPQGKPHSBAMC-JXMROGBWSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.54
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)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
(E)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55522699
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 86950525
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 75390651
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607
(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55531394

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 26022578) is (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)NCCc3ccc(F)cc3)c2)cs1.
What is the InChIKey of (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is DRQPQGKPHSBAMC-JXMROGBWSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-16-25-20(15-28-16)14-27-21-4-2-3-18(13-21)7-10-22(26)24-12-11-17-5-8-19(23)9-6-17/h2-10,13,15H,11-12,14H2,1H3,(H,24,26)/b10-7+.
What are the key properties of (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 26022578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).