N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide

C23H28N6O4 — CID 143391745

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
SMILESCC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)/N=C(N)/C=C\NC)c1
InChIInChI=1S/C23H28N6O4/c1-4-15(2)32-17-10-16(22(30)28-20(24)6-7-25-3)11-18(12-17)33-21-14-26-19(13-27-21)23(31)29-8-5-9-29/h6-7,10-15,25H,4-5,8-9H2,1-3H3,(H2,24,28,30)/b7-6-/t15-/m0/s1
InChIKeySDINWSGOVLXWBW-XHPSBEMXSA-N
MW452.52 g/mol
LogP2.52
Rot. Bonds9

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide (PubChem CID 143391745) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
PubChem CID143391745
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
SMILESCC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)/N=C(N)/C=C\NC)c1
InChIInChI=1S/C23H28N6O4/c1-4-15(2)32-17-10-16(22(30)28-20(24)6-7-25-3)11-18(12-17)33-21-14-26-19(13-27-21)23(31)29-8-5-9-29/h6-7,10-15,25H,4-5,8-9H2,1-3H3,(H2,24,28,30)/b7-6-/t15-/m0/s1
InChIKeySDINWSGOVLXWBW-XHPSBEMXSA-N
XLogP2.52
TPSA132.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide
CID 143391758
[(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
[(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
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
CID 143211963
CID 143211963
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen
CID 143565966
1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone
CID 59746170
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 143406449
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide?
The IUPAC name of 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) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide is CC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)/N=C(N)/C=C\NC)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide?
The InChIKey is SDINWSGOVLXWBW-XHPSBEMXSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-4-15(2)32-17-10-16(22(30)28-20(24)6-7-25-3)11-18(12-17)33-21-14-26-19(13-27-21)23(31)29-8-5-9-29/h6-7,10-15,25H,4-5,8-9H2,1-3H3,(H2,24,28,30)/b7-6-/t15-/m0/s1.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide has a molecular weight of 452.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide is sourced from PubChem (CID 143391745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).