(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide

C16H16N2O3S — CID 49357640

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NCCc1nccs1
InChIInChI=1S/C16H16N2O3S/c19-15(17-6-5-16-18-7-10-22-16)4-2-12-1-3-13-14(11-12)21-9-8-20-13/h1-4,7,10-11H,5-6,8-9H2,(H,17,19)/b4-2+
InChIKeyLZPOKVSTNBCOHQ-DUXPYHPUSA-N
MW316.38 g/mol
LogP2.29
Rot. Bonds5

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide (PubChem CID 49357640) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide
PubChem CID49357640
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NCCc1nccs1
InChIInChI=1S/C16H16N2O3S/c19-15(17-6-5-16-18-7-10-22-16)4-2-12-1-3-13-14(11-12)21-9-8-20-13/h1-4,7,10-11H,5-6,8-9H2,(H,17,19)/b4-2+
InChIKeyLZPOKVSTNBCOHQ-DUXPYHPUSA-N
XLogP2.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.29
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-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
CID 175804582
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide (CID 49357640) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)NCCc1nccs1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is LZPOKVSTNBCOHQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(17-6-5-16-18-7-10-22-16)4-2-12-1-3-13-14(11-12)21-9-8-20-13/h1-4,7,10-11H,5-6,8-9H2,(H,17,19)/b4-2+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 316.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 49357640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).