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

C26H30BrN3O2S — CID 134141963

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C26H30BrN3O2S/c27-22-15-18(5-6-23(22)32-21-7-11-28-12-8-21)17-30-13-9-20(10-14-30)29-26(31)25-16-19-3-1-2-4-24(19)33-25/h1-6,15-16,20-21,28H,7-14,17H2,(H,29,31)
InChIKeyQPGAWUVPYKAJBR-UHFFFAOYSA-N
MW528.52 g/mol
LogP5.19
Rot. Bonds6

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

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 134141963) has the molecular formula C26H30BrN3O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID134141963
Molecular FormulaC26H30BrN3O2S
Molecular Weight528.52 g/mol
Exact Mass527.12
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C26H30BrN3O2S/c27-22-15-18(5-6-23(22)32-21-7-11-28-12-8-21)17-30-13-9-20(10-14-30)29-26(31)25-16-19-3-1-2-4-24(19)33-25/h1-6,15-16,20-21,28H,7-14,17H2,(H,29,31)
InChIKeyQPGAWUVPYKAJBR-UHFFFAOYSA-N
XLogP5.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide (CID 134141963) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide is O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is QPGAWUVPYKAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2S/c27-22-15-18(5-6-23(22)32-21-7-11-28-12-8-21)17-30-13-9-20(10-14-30)29-26(31)25-16-19-3-1-2-4-24(19)33-25/h1-6,15-16,20-21,28H,7-14,17H2,(H,29,31).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 5.19, 6 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134141963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).