1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

C20H25N9O2 — CID 40732636

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 40732636) has the molecular formula C20H25N9O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 40732636
• Molecular Formula: C20H25N9O2
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: C[C@H](/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H25N9O2/c1-14(15-8-4-2-5-9-15)12-22-24-20(30)17-16(13-28-10-6-3-7-11-28)29(27-23-17)19-18(21)25-31-26-19/h2,4-5,8-9,12,14H,3,6-7,10-11,13H2,1H3,(H2,21,25)(H,24,30)/b22-12-/t14-/m1/s1
• InChIKey: ININPHVAEZMQIM-JCRYTKJOSA-N
• XLogP: 1.74
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (CID 40732636) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is C[C@H](/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is ININPHVAEZMQIM-JCRYTKJOSA-N. The full InChI is InChI=1S/C20H25N9O2/c1-14(15-8-4-2-5-9-15)12-22-24-20(30)17-16(13-28-10-6-3-7-11-28)29(27-23-17)19-18(21)25-31-26-19/h2,4-5,8-9,12,14H,3,6-7,10-11,13H2,1H3,(H2,21,25)(H,24,30)/b22-12-/t14-/m1/s1.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 40732636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).