N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide

C28H31BrN4O2S — CID 142727824

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1ccc2cc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)sc2c1
InChIInChI=1S/C28H31BrN4O2S/c29-25-13-20(2-4-26(25)35-23-5-9-31-10-6-23)18-33-11-7-22(8-12-33)32-28(34)16-24-15-21-3-1-19(17-30)14-27(21)36-24/h1-4,13-15,22-23,31H,5-12,16,18H2,(H,32,34)
InChIKeyNQMMOTMONPWDSY-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.99
Rot. Bonds7

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide (PubChem CID 142727824) has the molecular formula C28H31BrN4O2S and a molecular weight of 567.55 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
PubChem CID142727824
Molecular FormulaC28H31BrN4O2S
Molecular Weight567.55 g/mol
Exact Mass566.14
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1ccc2cc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)sc2c1
InChIInChI=1S/C28H31BrN4O2S/c29-25-13-20(2-4-26(25)35-23-5-9-31-10-6-23)18-33-11-7-22(8-12-33)32-28(34)16-24-15-21-3-1-19(17-30)14-27(21)36-24/h1-4,13-15,22-23,31H,5-12,16,18H2,(H,32,34)
InChIKeyNQMMOTMONPWDSY-UHFFFAOYSA-N
XLogP4.99
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide (CID 142727824) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide is N#Cc1ccc2cc(CC(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)sc2c1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide?
The InChIKey is NQMMOTMONPWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O2S/c29-25-13-20(2-4-26(25)35-23-5-9-31-10-6-23)18-33-11-7-22(8-12-33)32-28(34)16-24-15-21-3-1-19(17-30)14-27(21)36-24/h1-4,13-15,22-23,31H,5-12,16,18H2,(H,32,34).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide has a molecular weight of 567.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 142727824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).