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

C27H32BrN3O2S — CID 134151328

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1
InChIInChI=1S/C27H32BrN3O2S/c1-18-2-5-25-20(14-18)16-26(34-25)27(32)30-21-8-12-31(13-9-21)17-19-3-4-24(23(28)15-19)33-22-6-10-29-11-7-22/h2-5,14-16,21-22,29H,6-13,17H2,1H3,(H,30,32)
InChIKeyWNXBGVKUIKADKL-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.50
Rot. Bonds6

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

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide (PubChem CID 134151328) has the molecular formula C27H32BrN3O2S and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide
PubChem CID134151328
Molecular FormulaC27H32BrN3O2S
Molecular Weight542.54 g/mol
Exact Mass541.14
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1
InChIInChI=1S/C27H32BrN3O2S/c1-18-2-5-25-20(14-18)16-26(34-25)27(32)30-21-8-12-31(13-9-21)17-19-3-4-24(23(28)15-19)33-22-6-10-29-11-7-22/h2-5,14-16,21-22,29H,6-13,17H2,1H3,(H,30,32)
InChIKeyWNXBGVKUIKADKL-UHFFFAOYSA-N
XLogP5.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.50
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-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide (CID 134151328) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is WNXBGVKUIKADKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O2S/c1-18-2-5-25-20(14-18)16-26(34-25)27(32)30-21-8-12-31(13-9-21)17-19-3-4-24(23(28)15-19)33-22-6-10-29-11-7-22/h2-5,14-16,21-22,29H,6-13,17H2,1H3,(H,30,32).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 542.54 g/mol, XLogP of 5.50, 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]-5-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134151328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).