methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid

C24H26N4O8S — CID 71780572

About methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid

methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid (PubChem CID 71780572) has the molecular formula C24H26N4O8S and a molecular weight of 530.56 g/mol. Its IUPAC name is methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid
• PubChem CID: 71780572
• Molecular Formula: C24H26N4O8S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.15
• IUPAC Name: methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid
• SMILES: COC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C22H24N4O4S.C2H2O4/c1-29-22(28)16-4-6-17(7-5-16)23-20(27)13-25-8-10-26(11-9-25)14-21-24-18(15-31-21)19-3-2-12-30-19;3-1(4)2(5)6/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,27);(H,3,4)(H,5,6)
• InChIKey: XVZWFZDLVXLCTK-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 162.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	2.10
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 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid?

The IUPAC name of methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid (CID 71780572) is methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid.

What is the SMILES notation for methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid?

The canonical SMILES for methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid is COC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1.O=C(O)C(=O)O.

What is the InChIKey of methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid?

The InChIKey is XVZWFZDLVXLCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S.C2H2O4/c1-29-22(28)16-4-6-17(7-5-16)23-20(27)13-25-8-10-26(11-9-25)14-21-24-18(15-31-21)19-3-2-12-30-19;3-1(4)2(5)6/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,27);(H,3,4)(H,5,6).

What are the key properties of methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid?

methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid has a molecular weight of 530.56 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid is sourced from PubChem (CID 71780572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).