(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide

C18H13N5O3 — CID 97359668

IUPAC(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1cnc2cnccn12)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13N5O3/c19-9-12(7-14-10-21-17-11-20-3-4-23(14)17)18(24)22-13-1-2-15-16(8-13)26-6-5-25-15/h1-4,7-8,10-11H,5-6H2,(H,22,24)/b12-7+
InChIKeyBGHAMGDZIMUWRS-KPKJPENVSA-N
MW347.33 g/mol
LogP2.05
Rot. Bonds3

About (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide (PubChem CID 97359668) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide
PubChem CID97359668
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1cnc2cnccn12)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13N5O3/c19-9-12(7-14-10-21-17-11-20-3-4-23(14)17)18(24)22-13-1-2-15-16(8-13)26-6-5-25-15/h1-4,7-8,10-11H,5-6H2,(H,22,24)/b12-7+
InChIKeyBGHAMGDZIMUWRS-KPKJPENVSA-N
XLogP2.05
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 6213540
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 6213541
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide (CID 97359668) is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide is N#C/C(=C\c1cnc2cnccn12)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide?
The InChIKey is BGHAMGDZIMUWRS-KPKJPENVSA-N. The full InChI is InChI=1S/C18H13N5O3/c19-9-12(7-14-10-21-17-11-20-3-4-23(14)17)18(24)22-13-1-2-15-16(8-13)26-6-5-25-15/h1-4,7-8,10-11H,5-6H2,(H,22,24)/b12-7+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide?
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide has a molecular weight of 347.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazo[1,2-a]pyrazin-3-ylprop-2-enamide is sourced from PubChem (CID 97359668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).