N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C19H18N14O2 — CID 51064198

IUPACN'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1ccncc1)c1nonc1NCNc1nonc1/C(N)=N\N=C\c1ccncc1
InChIInChI=1S/C19H18N14O2/c20-16(28-26-9-12-1-5-22-6-2-12)14-18(32-34-30-14)24-11-25-19-15(31-35-33-19)17(21)29-27-10-13-3-7-23-8-4-13/h1-10H,11H2,(H2,20,28)(H2,21,29)(H,24,32)(H,25,33)/b26-9+,27-10+
InChIKeyRKERUHFQUMGLTH-AGGYBRLQSA-N
MW474.45 g/mol
LogP0.20
Rot. Bonds10

About N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 51064198) has the molecular formula C19H18N14O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID51064198
Molecular FormulaC19H18N14O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC NameN'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1ccncc1)c1nonc1NCNc1nonc1/C(N)=N\N=C\c1ccncc1
InChIInChI=1S/C19H18N14O2/c20-16(28-26-9-12-1-5-22-6-2-12)14-18(32-34-30-14)24-11-25-19-15(31-35-33-19)17(21)29-27-10-13-3-7-23-8-4-13/h1-10H,11H2,(H2,20,28)(H2,21,29)(H,24,32)(H,25,33)/b26-9+,27-10+
InChIKeyRKERUHFQUMGLTH-AGGYBRLQSA-N
XLogP0.20
TPSA229.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 51064198) is N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\N=C\c1ccncc1)c1nonc1NCNc1nonc1/C(N)=N\N=C\c1ccncc1.
What is the InChIKey of N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RKERUHFQUMGLTH-AGGYBRLQSA-N. The full InChI is InChI=1S/C19H18N14O2/c20-16(28-26-9-12-1-5-22-6-2-12)14-18(32-34-30-14)24-11-25-19-15(31-35-33-19)17(21)29-27-10-13-3-7-23-8-4-13/h1-10H,11H2,(H2,20,28)(H2,21,29)(H,24,32)(H,25,33)/b26-9+,27-10+.
What are the key properties of N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 474.45 g/mol, XLogP of 0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-pyridin-4-ylmethylideneamino]-4-[[[4-[(Z)-N'-[(E)-pyridin-4-ylmethylideneamino]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 51064198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).