1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide

C18H21N9O4 — CID 4211395

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide
SMILESCCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCOCC1
InChIInChI=1S/C18H21N9O4/c1-2-30-13-6-4-3-5-12(13)11-20-22-17(28)14-18(26-7-9-29-10-8-26)27(25-21-14)16-15(19)23-31-24-16/h3-6,11H,2,7-10H2,1H3,(H2,19,23)(H,22,28)
InChIKeyKKVKTWZHKYLHMW-UHFFFAOYSA-N
MW427.43 g/mol
LogP0.23
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide (PubChem CID 4211395) has the molecular formula C18H21N9O4 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide
PubChem CID4211395
Molecular FormulaC18H21N9O4
Molecular Weight427.43 g/mol
Exact Mass427.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide
SMILESCCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCOCC1
InChIInChI=1S/C18H21N9O4/c1-2-30-13-6-4-3-5-12(13)11-20-22-17(28)14-18(26-7-9-29-10-8-26)27(25-21-14)16-15(19)23-31-24-16/h3-6,11H,2,7-10H2,1H3,(H2,19,23)(H,22,28)
InChIKeyKKVKTWZHKYLHMW-UHFFFAOYSA-N
XLogP0.23
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 44726945
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500251
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2042125
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2045742
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 6868927
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 3677150
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 2045316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 46502664
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide (CID 4211395) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide is CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCOCC1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide?
The InChIKey is KKVKTWZHKYLHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O4/c1-2-30-13-6-4-3-5-12(13)11-20-22-17(28)14-18(26-7-9-29-10-8-26)27(25-21-14)16-15(19)23-31-24-16/h3-6,11H,2,7-10H2,1H3,(H2,19,23)(H,22,28).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 4211395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).