tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate

C26H29ClN6O3S — CID 150175881

About tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 150175881) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 150175881
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3nc(Nc4nc5ccc(Cl)cc5s4)[nH]c3c2)CC1
• InChI: InChI=1S/C26H29ClN6O3S/c1-26(2,3)36-25(35)33-10-8-15(9-11-33)14-28-22(34)16-4-6-18-20(12-16)30-23(29-18)32-24-31-19-7-5-17(27)13-21(19)37-24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,34)(H2,29,30,31,32)
• InChIKey: FKKCZLQQQPQBLL-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 150175881) is tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3nc(Nc4nc5ccc(Cl)cc5s4)[nH]c3c2)CC1.

What is the InChIKey of tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is FKKCZLQQQPQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-26(2,3)36-25(35)33-10-8-15(9-11-33)14-28-22(34)16-4-6-18-20(12-16)30-23(29-18)32-24-31-19-7-5-17(27)13-21(19)37-24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,34)(H2,29,30,31,32).

What are the key properties of tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 541.08 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 150175881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).