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

C25H28N2O4S — CID 26031654

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)cc1OC
InChIInChI=1S/C25H28N2O4S/c1-18-26-21(17-32-18)16-31-22-9-5-19(6-10-22)8-12-25(28)27(2)14-13-20-7-11-23(29-3)24(15-20)30-4/h5-12,15,17H,13-14,16H2,1-4H3/b12-8+
InChIKeyMUEMUBNVZMZOKM-XYOKQWHBSA-N
MW452.58 g/mol
LogP4.76
Rot. Bonds10

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

(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 26031654) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID26031654
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)cc1OC
InChIInChI=1S/C25H28N2O4S/c1-18-26-21(17-32-18)16-31-22-9-5-19(6-10-22)8-12-25(28)27(2)14-13-20-7-11-23(29-3)24(15-20)30-4/h5-12,15,17H,13-14,16H2,1-4H3/b12-8+
InChIKeyMUEMUBNVZMZOKM-XYOKQWHBSA-N
XLogP4.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
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-ethoxyphenyl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 134011161
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16599816
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 9468468
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26116522
methyl 3-ethoxy-2-[methyl-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 75535943
3,4-dimethoxy-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]benzohydrazide
CID 34253937
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
(E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 39457453
(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 20701327
N-[4-(hydroxymethyl)cyclohexyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 91943186
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18278222

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 26031654) is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is COc1ccc(CCN(C)C(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is MUEMUBNVZMZOKM-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18-26-21(17-32-18)16-31-22-9-5-19(6-10-22)8-12-25(28)27(2)14-13-20-7-11-23(29-3)24(15-20)30-4/h5-12,15,17H,13-14,16H2,1-4H3/b12-8+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 452.58 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 26031654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).