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

C32H34BrN3O2S — CID 134148271

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C32H34BrN3O2S/c33-28-18-22(6-8-29(28)38-27-10-14-34-15-11-27)21-36-16-12-26(13-17-36)35-32(37)31-20-25-19-24(7-9-30(25)39-31)23-4-2-1-3-5-23/h1-9,18-20,26-27,34H,10-17,21H2,(H,35,37)
InChIKeyWGDSQCJFZVCKHF-UHFFFAOYSA-N
MW604.61 g/mol
LogP6.86
Rot. Bonds7

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

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 134148271) has the molecular formula C32H34BrN3O2S and a molecular weight of 604.61 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide
PubChem CID134148271
Molecular FormulaC32H34BrN3O2S
Molecular Weight604.61 g/mol
Exact Mass603.16
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2cc(-c3ccccc3)ccc2s1
InChIInChI=1S/C32H34BrN3O2S/c33-28-18-22(6-8-29(28)38-27-10-14-34-15-11-27)21-36-16-12-26(13-17-36)35-32(37)31-20-25-19-24(7-9-30(25)39-31)23-4-2-1-3-5-23/h1-9,18-20,26-27,34H,10-17,21H2,(H,35,37)
InChIKeyWGDSQCJFZVCKHF-UHFFFAOYSA-N
XLogP6.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 56.86
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]-5-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide (CID 134148271) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide is O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2cc(-c3ccccc3)ccc2s1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is WGDSQCJFZVCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O2S/c33-28-18-22(6-8-29(28)38-27-10-14-34-15-11-27)21-36-16-12-26(13-17-36)35-32(37)31-20-25-19-24(7-9-30(25)39-31)23-4-2-1-3-5-23/h1-9,18-20,26-27,34H,10-17,21H2,(H,35,37).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 604.61 g/mol, XLogP of 6.86, 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-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134148271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).