1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide

C18H24N10O2 — CID 92958140

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide (PubChem CID 92958140) has the molecular formula C18H24N10O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 92958140
• Molecular Formula: C18H24N10O2
• Molecular Weight: 412.46 g/mol
• Exact Mass: 412.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide
• SMILES: C[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccn2C)nnn1-c1nonc1N
• InChI: InChI=1S/C18H24N10O2/c1-12-6-3-4-9-27(12)11-14-15(21-25-28(14)17-16(19)23-30-24-17)18(29)22-20-10-13-7-5-8-26(13)2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H2,19,23)(H,22,29)/b20-10+/t12-/m0/s1
• InChIKey: BFZKVXCWKYYMRY-QDBSGRMGSA-N
• XLogP: 0.71
• TPSA: 145.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.46
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide (CID 92958140) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide is C[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccn2C)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide?

The InChIKey is BFZKVXCWKYYMRY-QDBSGRMGSA-N. The full InChI is InChI=1S/C18H24N10O2/c1-12-6-3-4-9-27(12)11-14-15(21-25-28(14)17-16(19)23-30-24-17)18(29)22-20-10-13-7-5-8-26(13)2/h5,7-8,10,12H,3-4,6,9,11H2,1-2H3,(H2,19,23)(H,22,29)/b20-10+/t12-/m0/s1.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 92958140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).