[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C23H28N6O3 — CID 135458355

About [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135458355) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 135458355
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC[C@@H](Nc1nonc1Nc1cccc(C(=O)N2CCN(C)CC2)c1O)c1ccccc1
• InChI: InChI=1S/C23H28N6O3/c1-3-18(16-8-5-4-6-9-16)24-21-22(27-32-26-21)25-19-11-7-10-17(20(19)30)23(31)29-14-12-28(2)13-15-29/h4-11,18,30H,3,12-15H2,1-2H3,(H,24,26)(H,25,27)/t18-/m1/s1
• InChIKey: OSNLMBKYLYNNDE-GOSISDBHSA-N
• XLogP: 3.47
• TPSA: 106.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 135458355) is [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CC[C@@H](Nc1nonc1Nc1cccc(C(=O)N2CCN(C)CC2)c1O)c1ccccc1.

What is the InChIKey of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is OSNLMBKYLYNNDE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-18(16-8-5-4-6-9-16)24-21-22(27-32-26-21)25-19-11-7-10-17(20(19)30)23(31)29-14-12-28(2)13-15-29/h4-11,18,30H,3,12-15H2,1-2H3,(H,24,26)(H,25,27)/t18-/m1/s1.

What are the key properties of [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

[2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 436.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135458355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).