2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide

C24H26ClN7O2S — CID 87361422

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 87361422) has the molecular formula C24H26ClN7O2S and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 87361422
• Molecular Formula: C24H26ClN7O2S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
• SMILES: CN(C)CC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1
• InChI: InChI=1S/C24H26ClN7O2S/c1-30(2)13-21(33)32-9-8-16(12-32)26-22(34)14-4-7-19-18(10-14)27-23(31(19)3)29-24-28-17-6-5-15(25)11-20(17)35-24/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,26,34)(H,27,28,29)/t16-/m1/s1
• InChIKey: WCDKVQXDVNEWFY-MRXNPFEDSA-N
• XLogP: 3.47
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide (CID 87361422) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide is CN(C)CC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(Cl)cc4s2)n3C)C1.

What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is WCDKVQXDVNEWFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26ClN7O2S/c1-30(2)13-21(33)32-9-8-16(12-32)26-22(34)14-4-7-19-18(10-14)27-23(31(19)3)29-24-28-17-6-5-15(25)11-20(17)35-24/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,26,34)(H,27,28,29)/t16-/m1/s1.

What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 3.47, 6 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]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 87361422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).