N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide

C28H32N6O2S — CID 87078415

About N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide (PubChem CID 87078415) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
• PubChem CID: 87078415
• Molecular Formula: C28H32N6O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
• SMILES: CN1CCN(CCOc2ccc3nc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)sc3c2)CC1
• InChI: InChI=1S/C28H32N6O2S/c1-33-12-14-34(15-13-33)16-17-36-22-10-11-25-26(18-22)37-28(32-25)30-19-20-6-8-21(9-7-20)27(35)31-24-5-3-2-4-23(24)29/h2-11,18H,12-17,19,29H2,1H3,(H,30,32)(H,31,35)
• InChIKey: OVFMNUGBHDYRGU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide (CID 87078415) is N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide is CN1CCN(CCOc2ccc3nc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)sc3c2)CC1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide?

The InChIKey is OVFMNUGBHDYRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-33-12-14-34(15-13-33)16-17-36-22-10-11-25-26(18-22)37-28(32-25)30-19-20-6-8-21(9-7-20)27(35)31-24-5-3-2-4-23(24)29/h2-11,18H,12-17,19,29H2,1H3,(H,30,32)(H,31,35).

What are the key properties of N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide has a molecular weight of 516.67 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 87078415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).