N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H23FN2O4S — CID 91939231

IUPACN-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2sc(-c3ccccc3F)nc2C)cc(OC)c1OC
InChIInChI=1S/C23H23FN2O4S/c1-14-20(31-23(26-14)16-7-5-6-8-17(16)24)13-25-21(27)10-9-15-11-18(28-2)22(30-4)19(12-15)29-3/h5-12H,13H2,1-4H3,(H,25,27)
InChIKeyFCLWYHASHJLJOR-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.61
Rot. Bonds8

About N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 91939231) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID91939231
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC NameN-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2sc(-c3ccccc3F)nc2C)cc(OC)c1OC
InChIInChI=1S/C23H23FN2O4S/c1-14-20(31-23(26-14)16-7-5-6-8-17(16)24)13-25-21(27)10-9-15-11-18(28-2)22(30-4)19(12-15)29-3/h5-12H,13H2,1-4H3,(H,25,27)
InChIKeyFCLWYHASHJLJOR-UHFFFAOYSA-N
XLogP4.61
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90547082
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2,3-dimethoxybenzamide
CID 71795515
(E)-3-(4-methoxyphenyl)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 71795349
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90599191
3-(4-fluorophenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 71960575
N-(2,6-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75618952
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-thiophen-2-ylacetamide
CID 71795514
(E)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 121122617
(E)-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 60568773
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 71795614
2-(2-methoxyphenoxy)-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]acetamide
CID 90547098

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 91939231) is N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NCc2sc(-c3ccccc3F)nc2C)cc(OC)c1OC.
What is the InChIKey of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is FCLWYHASHJLJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-14-20(31-23(26-14)16-7-5-6-8-17(16)24)13-25-21(27)10-9-15-11-18(28-2)22(30-4)19(12-15)29-3/h5-12H,13H2,1-4H3,(H,25,27).
What are the key properties of N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 442.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 91939231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).