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

C16H16N2O4S — CID 8893657

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ncc(C)s2)cc2c1OCCO2
InChIInChI=1S/C16H16N2O4S/c1-10-9-17-16(23-10)18-14(19)4-3-11-7-12(20-2)15-13(8-11)21-5-6-22-15/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)/b4-3+
InChIKeyAMFFHBDDMPKSJX-ONEGZZNKSA-N
MW332.38 g/mol
LogP2.88
Rot. Bonds4

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

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 8893657) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID8893657
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ncc(C)s2)cc2c1OCCO2
InChIInChI=1S/C16H16N2O4S/c1-10-9-17-16(23-10)18-14(19)4-3-11-7-12(20-2)15-13(8-11)21-5-6-22-15/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)/b4-3+
InChIKeyAMFFHBDDMPKSJX-ONEGZZNKSA-N
XLogP2.88
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.88
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-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 24621130
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16559583
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 8891258
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
3-(3-fluoro-4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 73423480
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ncc(C)s2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is AMFFHBDDMPKSJX-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10-9-17-16(23-10)18-14(19)4-3-11-7-12(20-2)15-13(8-11)21-5-6-22-15/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)/b4-3+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 332.38 g/mol, XLogP of 2.88, 4 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-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 8893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).