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

C24H27Cl2N7O2S — CID 87361111

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

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride (PubChem CID 87361111) has the molecular formula C24H27Cl2N7O2S and a molecular weight of 548.50 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride
• PubChem CID: 87361111
• Molecular Formula: C24H27Cl2N7O2S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.13
• IUPAC Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride
• SMILES: CN(C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C)C1CCCNC1.Cl
• InChI: InChI=1S/C24H26ClN7O2S.ClH/c1-31(16-4-3-9-26-12-16)21(33)13-27-22(34)14-5-8-19-18(10-14)28-23(32(19)2)30-24-29-17-7-6-15(25)11-20(17)35-24;/h5-8,10-11,16,26H,3-4,9,12-13H2,1-2H3,(H,27,34)(H,28,29,30);1H
• InChIKey: WUOVNXDOSSGZRU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	3.94
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-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride?

The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride (CID 87361111) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride.

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

The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride is CN(C(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C)C1CCCNC1.Cl.

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

The InChIKey is WUOVNXDOSSGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2S.ClH/c1-31(16-4-3-9-26-12-16)21(33)13-27-22(34)14-5-8-19-18(10-14)28-23(32(19)2)30-24-29-17-7-6-15(25)11-20(17)35-24;/h5-8,10-11,16,26H,3-4,9,12-13H2,1-2H3,(H,27,34)(H,28,29,30);1H.

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

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 548.50 g/mol, XLogP of 3.94, 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-[methyl(piperidin-3-yl)amino]-2-oxoethyl]benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 87361111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).