2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide

C25H28ClN7O2S — CID 87359906

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide (PubChem CID 87359906) has the molecular formula C25H28ClN7O2S and a molecular weight of 526.07 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
• PubChem CID: 87359906
• Molecular Formula: C25H28ClN7O2S
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
• SMILES: CN1CCN(C(=O)CCCNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)CC1
• InChI: InChI=1S/C25H28ClN7O2S/c1-31-10-12-33(13-11-31)22(34)4-3-9-27-23(35)16-5-8-20-19(14-16)28-24(32(20)2)30-25-29-18-7-6-17(26)15-21(18)36-25/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,27,35)(H,28,29,30)
• InChIKey: XESAFWCJMMGOAJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide (CID 87359906) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide is CN1CCN(C(=O)CCCNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)CC1.

What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide?

The InChIKey is XESAFWCJMMGOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2S/c1-31-10-12-33(13-11-31)22(34)4-3-9-27-23(35)16-5-8-20-19(14-16)28-24(32(20)2)30-25-29-18-7-6-17(26)15-21(18)36-25/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,27,35)(H,28,29,30).

What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide?

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide has a molecular weight of 526.07 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 87359906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).