tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate

C25H31N3O4S — CID 58484309

About tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 58484309) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 58484309
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate
• SMILES: COc1ccc(C(=O)CCC2CCCN(C(=O)OC(C)(C)C)C2)c2nc(-c3cccs3)[nH]c12
• InChI: InChI=1S/C25H31N3O4S/c1-25(2,3)32-24(30)28-13-5-7-16(15-28)9-11-18(29)17-10-12-19(31-4)22-21(17)26-23(27-22)20-8-6-14-33-20/h6,8,10,12,14,16H,5,7,9,11,13,15H2,1-4H3,(H,26,27)
• InChIKey: VXKFFCZLLCGXLN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate (CID 58484309) is tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate is COc1ccc(C(=O)CCC2CCCN(C(=O)OC(C)(C)C)C2)c2nc(-c3cccs3)[nH]c12.

What is the InChIKey of tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is VXKFFCZLLCGXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2,3)32-24(30)28-13-5-7-16(15-28)9-11-18(29)17-10-12-19(31-4)22-21(17)26-23(27-22)20-8-6-14-33-20/h6,8,10,12,14,16H,5,7,9,11,13,15H2,1-4H3,(H,26,27).

What are the key properties of tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 58484309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).