4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide

C23H26N6O4 — CID 143566182

IUPAC4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C23H26N6O4/c1-23(2)11-15-17(32-20-13-26-16(12-27-20)22(31)29-7-4-8-29)9-14(10-18(15)33-23)21(30)28-19(24)5-6-25-3/h5-6,9-10,12-13,25H,4,7-8,11H2,1-3H3,(H2,24,28,30)/b6-5-
InChIKeyHRJWIIPFJHXEJY-WAYWQWQTSA-N
MW450.50 g/mol
LogP2.27
Rot. Bonds6

About 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide

4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide (PubChem CID 143566182) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
PubChem CID143566182
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)c2c(c1)OC(C)(C)C2
InChIInChI=1S/C23H26N6O4/c1-23(2)11-15-17(32-20-13-26-16(12-27-20)22(31)29-7-4-8-29)9-14(10-18(15)33-23)21(30)28-19(24)5-6-25-3/h5-6,9-10,12-13,25H,4,7-8,11H2,1-3H3,(H2,24,28,30)/b6-5-
InChIKeyHRJWIIPFJHXEJY-WAYWQWQTSA-N
XLogP2.27
TPSA129.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[2,2-dimethyl-6-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]-3H-1-benzofuran-4-yl]oxy]pyrazine-2-carboxylic acid
CID 173076192
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
CID 173076182
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 162561192
[(Z)-1-[[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S,3S)-3-hydroxybutan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163937289
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-(oxolan-3-yloxy)benzamide
CID 143391831
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-hydroxybenzoic acid
CID 67489556
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163955306
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 53482140
(5-ethoxypyrazin-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 126781042
azocan-1-yl-[5-(methylamino)pyrazin-2-yl]methanone
CID 107374083
4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 67482285

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide (CID 143566182) is 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)c2c(c1)OC(C)(C)C2.
What is the InChIKey of 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
The InChIKey is HRJWIIPFJHXEJY-WAYWQWQTSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-23(2)11-15-17(32-20-13-26-16(12-27-20)22(31)29-7-4-8-29)9-14(10-18(15)33-23)21(30)28-19(24)5-6-25-3/h5-6,9-10,12-13,25H,4,7-8,11H2,1-3H3,(H2,24,28,30)/b6-5-.
What are the key properties of 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide?
4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 143566182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).