3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

C20H20N10O5 — CID 5164349

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 5164349) has the molecular formula C20H20N10O5 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• PubChem CID: 5164349
• Molecular Formula: C20H20N10O5
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.16
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• SMILES: CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)N1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C20H20N10O5/c1-11(29-14-5-3-2-4-12(14)16(31)20(29)33)22-24-19(32)15-13(10-28-6-8-34-9-7-28)23-27-30(15)18-17(21)25-35-26-18/h2-5H,6-10H2,1H3,(H2,21,25)(H,24,32)
• InChIKey: UPEUTSUAIGXVRR-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 186.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (CID 5164349) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)N1C(=O)C(=O)c2ccccc21.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The InChIKey is UPEUTSUAIGXVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N10O5/c1-11(29-14-5-3-2-4-12(14)16(31)20(29)33)22-24-19(32)15-13(10-28-6-8-34-9-7-28)23-27-30(15)18-17(21)25-35-26-18/h2-5H,6-10H2,1H3,(H2,21,25)(H,24,32).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 480.45 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 5164349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).