2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide

C27H32BrN3O2S — CID 142727883

IUPAC2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(Cc1cc2ccccc2s1)NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1
InChIInChI=1S/C27H32BrN3O2S/c28-24-15-19(5-6-25(24)33-22-7-11-29-12-8-22)18-31-13-9-21(10-14-31)30-27(32)17-23-16-20-3-1-2-4-26(20)34-23/h1-6,15-16,21-22,29H,7-14,17-18H2,(H,30,32)
InChIKeyNYKCUSWIXROPKX-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.12
Rot. Bonds7

About 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide

2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 142727883) has the molecular formula C27H32BrN3O2S and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
PubChem CID142727883
Molecular FormulaC27H32BrN3O2S
Molecular Weight542.54 g/mol
Exact Mass541.14
IUPAC Name2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(Cc1cc2ccccc2s1)NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1
InChIInChI=1S/C27H32BrN3O2S/c28-24-15-19(5-6-25(24)33-22-7-11-29-12-8-22)18-31-13-9-21(10-14-31)30-27(32)17-23-16-20-3-1-2-4-26(20)34-23/h1-6,15-16,21-22,29H,7-14,17-18H2,(H,30,32)
InChIKeyNYKCUSWIXROPKX-UHFFFAOYSA-N
XLogP5.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
CID 142727824
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727836
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-[3-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]acetamide
CID 142727874
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727888
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide
CID 134156326
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide
CID 142747250
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 144942935
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide
CID 148526924
4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide
CID 142744653
N-(2-bromo-4-methylphenyl)-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744619
N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10190075
2-(2-bromo-4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 24504200

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide (CID 142727883) is 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide is O=C(Cc1cc2ccccc2s1)NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is NYKCUSWIXROPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O2S/c28-24-15-19(5-6-25(24)33-22-7-11-29-12-8-22)18-31-13-9-21(10-14-31)30-27(32)17-23-16-20-3-1-2-4-26(20)34-23/h1-6,15-16,21-22,29H,7-14,17-18H2,(H,30,32).
What are the key properties of 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide?
2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 542.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 142727883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).