methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid

C24H29N3O9S — CID 3000185

About methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid

methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid (PubChem CID 3000185) has the molecular formula C24H29N3O9S and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
• PubChem CID: 3000185
• Molecular Formula: C24H29N3O9S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
• SMILES: COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C)c1C.O=C(O)C(=O)O
• InChI: InChI=1S/C22H27N3O5S.C2H2O4/c1-14-15(2)31-21(20(14)22(27)28-3)23-19(26)12-25-8-6-24(7-9-25)11-16-4-5-17-18(10-16)30-13-29-17;3-1(4)2(5)6/h4-5,10H,6-9,11-13H2,1-3H3,(H,23,26);(H,3,4)(H,5,6)
• InChIKey: OLMJKVIHSAZRCM-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 154.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?

The IUPAC name of methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid (CID 3000185) is methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid.

What is the SMILES notation for methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?

The canonical SMILES for methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid is COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C)c1C.O=C(O)C(=O)O.

What is the InChIKey of methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?

The InChIKey is OLMJKVIHSAZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S.C2H2O4/c1-14-15(2)31-21(20(14)22(27)28-3)23-19(26)12-25-8-6-24(7-9-25)11-16-4-5-17-18(10-16)30-13-29-17;3-1(4)2(5)6/h4-5,10H,6-9,11-13H2,1-3H3,(H,23,26);(H,3,4)(H,5,6).

What are the key properties of methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?

methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid has a molecular weight of 535.58 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid is sourced from PubChem (CID 3000185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).