N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

C33H36BrN3O3S — CID 123794584

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc3cc(C(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)cc1
InChIInChI=1S/C33H36BrN3O3S/c1-39-27-7-5-23(6-8-27)24-3-4-25-20-32(41-31(25)19-24)33(38)36-26-12-16-37(17-13-26)21-22-2-9-30(29(34)18-22)40-28-10-14-35-15-11-28/h2-9,18-20,26,28,35H,10-17,21H2,1H3,(H,36,38)
InChIKeyIWETZLLMQGURAN-UHFFFAOYSA-N
MW634.64 g/mol
LogP6.86
Rot. Bonds8

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 123794584) has the molecular formula C33H36BrN3O3S and a molecular weight of 634.64 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID123794584
Molecular FormulaC33H36BrN3O3S
Molecular Weight634.64 g/mol
Exact Mass633.17
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc3cc(C(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)cc1
InChIInChI=1S/C33H36BrN3O3S/c1-39-27-7-5-23(6-8-27)24-3-4-25-20-32(41-31(25)19-24)33(38)36-26-12-16-37(17-13-26)21-22-2-9-30(29(34)18-22)40-28-10-14-35-15-11-28/h2-9,18-20,26,28,35H,10-17,21H2,1H3,(H,36,38)
InChIKeyIWETZLLMQGURAN-UHFFFAOYSA-N
XLogP6.86
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 56.86
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]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 123794584) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc3cc(C(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)cc1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IWETZLLMQGURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN3O3S/c1-39-27-7-5-23(6-8-27)24-3-4-25-20-32(41-31(25)19-24)33(38)36-26-12-16-37(17-13-26)21-22-2-9-30(29(34)18-22)40-28-10-14-35-15-11-28/h2-9,18-20,26,28,35H,10-17,21H2,1H3,(H,36,38).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 634.64 g/mol, XLogP of 6.86, 8 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]-6-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123794584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).