1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione

C27H31ClN6O2S — CID 58397437

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 58397437) has the molecular formula C27H31ClN6O2S and a molecular weight of 539.11 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione
• PubChem CID: 58397437
• Molecular Formula: C27H31ClN6O2S
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.19
• IUPAC Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione
• SMILES: CN(C)CC1CCCN(C(=O)CCC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1
• InChI: InChI=1S/C27H31ClN6O2S/c1-32(2)15-17-5-4-12-34(16-17)25(36)11-10-23(35)18-6-9-22-21(13-18)29-26(33(22)3)31-27-30-20-8-7-19(28)14-24(20)37-27/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H,29,30,31)
• InChIKey: JBJZFADDDOHGNG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione (CID 58397437) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione is CN(C)CC1CCCN(C(=O)CCC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1.

What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione?

The InChIKey is JBJZFADDDOHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2S/c1-32(2)15-17-5-4-12-34(16-17)25(36)11-10-23(35)18-6-9-22-21(13-18)29-26(33(22)3)31-27-30-20-8-7-19(28)14-24(20)37-27/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H,29,30,31).

What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione?

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 539.11 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-[3-[(dimethylamino)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 58397437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).