[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate

C14H15N5O4 — CID 6368557

IUPAC[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate
SMILESNc1nonc1/C(=N/OC(=O)c1ccccc1)N1CCOCC1
InChIInChI=1S/C14H15N5O4/c15-12-11(16-23-17-12)13(19-6-8-21-9-7-19)18-22-14(20)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,17)/b18-13-
InChIKeyKYHQVTYEQPMOBE-AQTBWJFISA-N
MW317.30 g/mol
LogP0.50
Rot. Bonds3

About [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate

[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate (PubChem CID 6368557) has the molecular formula C14H15N5O4 and a molecular weight of 317.30 g/mol. Its IUPAC name is [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate
PubChem CID6368557
Molecular FormulaC14H15N5O4
Molecular Weight317.30 g/mol
Exact Mass317.11
IUPAC Name[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate
SMILESNc1nonc1/C(=N/OC(=O)c1ccccc1)N1CCOCC1
InChIInChI=1S/C14H15N5O4/c15-12-11(16-23-17-12)13(19-6-8-21-9-7-19)18-22-14(20)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,17)/b18-13-
InChIKeyKYHQVTYEQPMOBE-AQTBWJFISA-N
XLogP0.50
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-ethoxy-C-morpholin-4-ylcarbonimidoyl]-1,2,5-oxadiazol-3-amine
CID 5340009
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
CID 6264956
4-amino-N-(2-morpholin-4-ylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687967
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
(4-amino-1,2,5-oxadiazol-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 62688520
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate
CID 3645854
2,2-dibromo-1-morpholin-4-yl-3-phenylpropane-1,3-dione
CID 569666
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate
CID 4653981
[4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 3861364

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate?
The IUPAC name of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate (CID 6368557) is [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate?
The canonical SMILES for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate is Nc1nonc1/C(=N/OC(=O)c1ccccc1)N1CCOCC1.
What is the InChIKey of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate?
The InChIKey is KYHQVTYEQPMOBE-AQTBWJFISA-N. The full InChI is InChI=1S/C14H15N5O4/c15-12-11(16-23-17-12)13(19-6-8-21-9-7-19)18-22-14(20)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,17)/b18-13-.
What are the key properties of [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate?
[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate has a molecular weight of 317.30 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate is sourced from PubChem (CID 6368557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).