[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid

C25H31N3O7S — CID 2903734

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903734) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid
• PubChem CID: 2903734
• Molecular Formula: C25H31N3O7S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.19
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid
• SMILES: O=C(C1CCN(Cc2cccs2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C23H29N3O3S.C2H2O4/c27-23(19-5-7-24(8-6-19)16-20-2-1-13-30-20)26-11-9-25(10-12-26)15-18-3-4-21-22(14-18)29-17-28-21;3-1(4)2(5)6/h1-4,13-14,19H,5-12,15-17H2;(H,3,4)(H,5,6)
• InChIKey: YTVPZIDVUOIPEI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid (CID 2903734) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid is O=C(C1CCN(Cc2cccs2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

The InChIKey is YTVPZIDVUOIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S.C2H2O4/c27-23(19-5-7-24(8-6-19)16-20-2-1-13-30-20)26-11-9-25(10-12-26)15-18-3-4-21-22(14-18)29-17-28-21;3-1(4)2(5)6/h1-4,13-14,19H,5-12,15-17H2;(H,3,4)(H,5,6).

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 517.60 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).