5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide

C22H22BrN3O4S — CID 130426678

IUPAC5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(CN3CCCC(O)C3)cc2)sc2cc(O)c(Br)cc12
InChIInChI=1S/C22H22BrN3O4S/c23-16-8-15-18(9-17(16)28)31-22(19(15)20(24)29)25-21(30)13-5-3-12(4-6-13)10-26-7-1-2-14(27)11-26/h3-6,8-9,14,27-28H,1-2,7,10-11H2,(H2,24,29)(H,25,30)
InChIKeyQRSNYKDLCOAMFR-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.68
Rot. Bonds5

About 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide

5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide (PubChem CID 130426678) has the molecular formula C22H22BrN3O4S and a molecular weight of 504.41 g/mol. Its IUPAC name is 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide
PubChem CID130426678
Molecular FormulaC22H22BrN3O4S
Molecular Weight504.41 g/mol
Exact Mass503.05
IUPAC Name5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(CN3CCCC(O)C3)cc2)sc2cc(O)c(Br)cc12
InChIInChI=1S/C22H22BrN3O4S/c23-16-8-15-18(9-17(16)28)31-22(19(15)20(24)29)25-21(30)13-5-3-12(4-6-13)10-26-7-1-2-14(27)11-26/h3-6,8-9,14,27-28H,1-2,7,10-11H2,(H2,24,29)(H,25,30)
InChIKeyQRSNYKDLCOAMFR-UHFFFAOYSA-N
XLogP3.68
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethynyl-6-hydroxy-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 130426684
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
N-(3-bromo-4-fluorophenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
CID 130255032
1-[(3-bromo-4-chlorophenyl)methyl]piperidin-3-ol
CID 115903800
N-(4-carbamoylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38105189
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
N-(3,5-dimethylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490429
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
(3S)-1-[(4-ethylphenyl)methyl]piperidin-3-ol
CID 27055523
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
4-[(3-hydroxypiperidin-1-yl)methyl]-N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 122452493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide?
The IUPAC name of 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide (CID 130426678) is 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(CN3CCCC(O)C3)cc2)sc2cc(O)c(Br)cc12.
What is the InChIKey of 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide?
The InChIKey is QRSNYKDLCOAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4S/c23-16-8-15-18(9-17(16)28)31-22(19(15)20(24)29)25-21(30)13-5-3-12(4-6-13)10-26-7-1-2-14(27)11-26/h3-6,8-9,14,27-28H,1-2,7,10-11H2,(H2,24,29)(H,25,30).
What are the key properties of 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide?
5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide has a molecular weight of 504.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-hydroxy-2-[[4-[(3-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 130426678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).