[4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate

C29H31N5O5S — CID 10530932

About [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate

[4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate (PubChem CID 10530932) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate
• PubChem CID: 10530932
• Molecular Formula: C29H31N5O5S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate
• SMILES: Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
• InChI: InChI=1S/C29H31N5O5S/c1-19-17-23(29-32-31-20(2)38-29)9-11-25(19)21-5-7-22(8-6-21)28(35)30-24-10-12-27(39-40(4,36)37)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
• InChIKey: FRSKIBLQHPOBGH-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 117.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate?

The IUPAC name of [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate (CID 10530932) is [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate.

What is the SMILES notation for [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate?

The canonical SMILES for [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate is Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1.

What is the InChIKey of [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate?

The InChIKey is FRSKIBLQHPOBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-19-17-23(29-32-31-20(2)38-29)9-11-25(19)21-5-7-22(8-6-21)28(35)30-24-10-12-27(39-40(4,36)37)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35).

What are the key properties of [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate?

[4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate has a molecular weight of 561.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] methanesulfonate is sourced from PubChem (CID 10530932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).