(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide

C17H18F2N2O3S — CID 37157625

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2nc(C)cs2)ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O3S/c1-3-23-14-8-12(4-6-13(14)24-17(18)19)5-7-15(22)20-9-16-21-11(2)10-25-16/h4-8,10,17H,3,9H2,1-2H3,(H,20,22)/b7-5+
InChIKeyDYEHNEHKGQWNSF-FNORWQNLSA-N
MW368.41 g/mol
LogP3.78
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide (PubChem CID 37157625) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
PubChem CID37157625
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCc2nc(C)cs2)ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O3S/c1-3-23-14-8-12(4-6-13(14)24-17(18)19)5-7-15(22)20-9-16-21-11(2)10-25-16/h4-8,10,17H,3,9H2,1-2H3,(H,20,22)/b7-5+
InChIKeyDYEHNEHKGQWNSF-FNORWQNLSA-N
XLogP3.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
CID 55748178
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(Z)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 134013484

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide (CID 37157625) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2nc(C)cs2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The InChIKey is DYEHNEHKGQWNSF-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c1-3-23-14-8-12(4-6-13(14)24-17(18)19)5-7-15(22)20-9-16-21-11(2)10-25-16/h4-8,10,17H,3,9H2,1-2H3,(H,20,22)/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 37157625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).