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

C33H36BrN3O2S — CID 123185525

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2ccc3cc(C(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)cc1
InChIInChI=1S/C33H36BrN3O2S/c1-22-2-5-24(6-3-22)25-7-8-26-20-32(40-31(26)19-25)33(38)36-27-12-16-37(17-13-27)21-23-4-9-30(29(34)18-23)39-28-10-14-35-15-11-28/h2-9,18-20,27-28,35H,10-17,21H2,1H3,(H,36,38)
InChIKeyKMAPUDGGZZOQRR-UHFFFAOYSA-N
MW618.64 g/mol
LogP7.16
Rot. Bonds7

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

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 123185525) has the molecular formula C33H36BrN3O2S and a molecular weight of 618.64 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID123185525
Molecular FormulaC33H36BrN3O2S
Molecular Weight618.64 g/mol
Exact Mass617.17
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2ccc3cc(C(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)cc1
InChIInChI=1S/C33H36BrN3O2S/c1-22-2-5-24(6-3-22)25-7-8-26-20-32(40-31(26)19-25)33(38)36-27-12-16-37(17-13-27)21-23-4-9-30(29(34)18-23)39-28-10-14-35-15-11-28/h2-9,18-20,27-28,35H,10-17,21H2,1H3,(H,36,38)
InChIKeyKMAPUDGGZZOQRR-UHFFFAOYSA-N
XLogP7.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 57.16
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]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide (CID 123185525) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(-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-methylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KMAPUDGGZZOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN3O2S/c1-22-2-5-24(6-3-22)25-7-8-26-20-32(40-31(26)19-25)33(38)36-27-12-16-37(17-13-27)21-23-4-9-30(29(34)18-23)39-28-10-14-35-15-11-28/h2-9,18-20,27-28,35H,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-methylphenyl)-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 618.64 g/mol, XLogP of 7.16, 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]-6-(4-methylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).