(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide

C22H20N2O4S — CID 8534255

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc2c1OCCO2
InChIInChI=1S/C22H20N2O4S/c1-14-23-18(13-29-14)16-4-6-17(7-5-16)24-21(25)8-3-15-11-19(26-2)22-20(12-15)27-9-10-28-22/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)/b8-3+
InChIKeyXMXKGHPXXNZBOC-FPYGCLRLSA-N
MW408.48 g/mol
LogP4.55
Rot. Bonds5

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (PubChem CID 8534255) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
PubChem CID8534255
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc2c1OCCO2
InChIInChI=1S/C22H20N2O4S/c1-14-23-18(13-29-14)16-4-6-17(7-5-16)24-21(25)8-3-15-11-19(26-2)22-20(12-15)27-9-10-28-22/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)/b8-3+
InChIKeyXMXKGHPXXNZBOC-FPYGCLRLSA-N
XLogP4.55
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.55
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)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 24584279
(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 33007716
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 55826568
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8893657
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(3-fluorophenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8533833
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685068

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (CID 8534255) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The InChIKey is XMXKGHPXXNZBOC-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-23-18(13-29-14)16-4-6-17(7-5-16)24-21(25)8-3-15-11-19(26-2)22-20(12-15)27-9-10-28-22/h3-8,11-13H,9-10H2,1-2H3,(H,24,25)/b8-3+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 8534255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).