(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide

C18H15ClN4O3 — CID 9021192

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCc1nnc2ccccn12
InChIInChI=1S/C18H15ClN4O3/c19-13-9-12(10-14-18(13)26-8-7-25-14)4-5-17(24)20-11-16-22-21-15-3-1-2-6-23(15)16/h1-6,9-10H,7-8,11H2,(H,20,24)/b5-4+
InChIKeyCPVWDSPLROPUDV-SNAWJCMRSA-N
MW370.80 g/mol
LogP2.48
Rot. Bonds4

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 9021192) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
PubChem CID9021192
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCc1nnc2ccccn12
InChIInChI=1S/C18H15ClN4O3/c19-13-9-12(10-14-18(13)26-8-7-25-14)4-5-17(24)20-11-16-22-21-15-3-1-2-6-23(15)16/h1-6,9-10H,7-8,11H2,(H,20,24)/b5-4+
InChIKeyCPVWDSPLROPUDV-SNAWJCMRSA-N
XLogP2.48
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.48
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-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 9020986
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013954
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247951
(E)-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 17439947
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)but-2-enamide
CID 78909463
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24614431
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 98835677
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide (CID 9021192) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCc1nnc2ccccn12.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is CPVWDSPLROPUDV-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-13-9-12(10-14-18(13)26-8-7-25-14)4-5-17(24)20-11-16-22-21-15-3-1-2-6-23(15)16/h1-6,9-10H,7-8,11H2,(H,20,24)/b5-4+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 370.80 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 9021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).