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

C26H29Br2N3O2S — CID 134142581

IUPAC5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C26H29Br2N3O2S/c27-19-2-4-24-18(14-19)15-25(34-24)26(32)30-20-7-11-31(12-8-20)16-17-1-3-23(22(28)13-17)33-21-5-9-29-10-6-21/h1-4,13-15,20-21,29H,5-12,16H2,(H,30,32)
InChIKeyBLPHPGSPWQLMGQ-UHFFFAOYSA-N
MW607.41 g/mol
LogP5.95
Rot. Bonds6

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

5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 134142581) has the molecular formula C26H29Br2N3O2S and a molecular weight of 607.41 g/mol. Its IUPAC name is 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID134142581
Molecular FormulaC26H29Br2N3O2S
Molecular Weight607.41 g/mol
Exact Mass605.03
IUPAC Name5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C26H29Br2N3O2S/c27-19-2-4-24-18(14-19)15-25(34-24)26(32)30-20-7-11-31(12-8-20)16-17-1-3-23(22(28)13-17)33-21-5-9-29-10-6-21/h1-4,13-15,20-21,29H,5-12,16H2,(H,30,32)
InChIKeyBLPHPGSPWQLMGQ-UHFFFAOYSA-N
XLogP5.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.41
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide (CID 134142581) is 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-bromo-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)c1cc2cc(Br)ccc2s1.
What is the InChIKey of 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is BLPHPGSPWQLMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br2N3O2S/c27-19-2-4-24-18(14-19)15-25(34-24)26(32)30-20-7-11-31(12-8-20)16-17-1-3-23(22(28)13-17)33-21-5-9-29-10-6-21/h1-4,13-15,20-21,29H,5-12,16H2,(H,30,32).
What are the key properties of 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 607.41 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134142581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).