N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide

C28H34BrN3O2S — CID 134156326

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide (PubChem CID 134156326) has the molecular formula C28H34BrN3O2S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide
• PubChem CID: 134156326
• Molecular Formula: C28H34BrN3O2S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide
• SMILES: CCc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1
• InChI: InChI=1S/C28H34BrN3O2S/c1-2-19-4-6-26-21(15-19)17-27(35-26)28(33)31-22-9-13-32(14-10-22)18-20-3-5-25(24(29)16-20)34-23-7-11-30-12-8-23/h3-6,15-17,22-23,30H,2,7-14,18H2,1H3,(H,31,33)
• InChIKey: IYJOVHCBOXVSOR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide (CID 134156326) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide is CCc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1.

What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide?

The InChIKey is IYJOVHCBOXVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O2S/c1-2-19-4-6-26-21(15-19)17-27(35-26)28(33)31-22-9-13-32(14-10-22)18-20-3-5-25(24(29)16-20)34-23-7-11-30-12-8-23/h3-6,15-17,22-23,30H,2,7-14,18H2,1H3,(H,31,33).

What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide?

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134156326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).