2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide

C15H19BrN2O2S — CID 107034736

IUPAC2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
SMILESO=C(NCCC(=O)N1CCCCC1)c1cc(S)ccc1Br
InChIInChI=1S/C15H19BrN2O2S/c16-13-5-4-11(21)10-12(13)15(20)17-7-6-14(19)18-8-2-1-3-9-18/h4-5,10,21H,1-3,6-9H2,(H,17,20)
InChIKeyRCGYJLHTAAPBID-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.87
Rot. Bonds4

About 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide

2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide (PubChem CID 107034736) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
PubChem CID107034736
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
SMILESO=C(NCCC(=O)N1CCCCC1)c1cc(S)ccc1Br
InChIInChI=1S/C15H19BrN2O2S/c16-13-5-4-11(21)10-12(13)15(20)17-7-6-14(19)18-8-2-1-3-9-18/h4-5,10,21H,1-3,6-9H2,(H,17,20)
InChIKeyRCGYJLHTAAPBID-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034729
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-sulfanylbenzamide
CID 107034732
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003
4-bromo-3-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115595590
2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
CID 107027224
5-bromo-2-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 60651347
2-amino-5-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 107075964
2,5-dihydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 107723658
2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027005
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide (CID 107034736) is 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide is O=C(NCCC(=O)N1CCCCC1)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide?
The InChIKey is RCGYJLHTAAPBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c16-13-5-4-11(21)10-12(13)15(20)17-7-6-14(19)18-8-2-1-3-9-18/h4-5,10,21H,1-3,6-9H2,(H,17,20).
What are the key properties of 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide?
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide has a molecular weight of 371.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107034736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).