2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride

C22H25Cl2N7OS — CID 87360848

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride (PubChem CID 87360848) has the molecular formula C22H25Cl2N7OS and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
• PubChem CID: 87360848
• Molecular Formula: C22H25Cl2N7OS
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
• SMILES: Cl.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCCN3CCNCC3)ccc21
• InChI: InChI=1S/C22H24ClN7OS.ClH/c1-29-18-5-2-14(20(31)25-8-11-30-9-6-24-7-10-30)12-17(18)26-21(29)28-22-27-16-4-3-15(23)13-19(16)32-22;/h2-5,12-13,24H,6-11H2,1H3,(H,25,31)(H,26,27,28);1H
• InChIKey: VPHZRLRUBBYGBU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride?

The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride (CID 87360848) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride.

What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride?

The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride is Cl.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCCN3CCNCC3)ccc21.

What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride?

The InChIKey is VPHZRLRUBBYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7OS.ClH/c1-29-18-5-2-14(20(31)25-8-11-30-9-6-24-7-10-30)12-17(18)26-21(29)28-22-27-16-4-3-15(23)13-19(16)32-22;/h2-5,12-13,24H,6-11H2,1H3,(H,25,31)(H,26,27,28);1H.

What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride?

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 506.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 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-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 87360848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).