N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide

C16H23BrN2OS — CID 119322135

IUPACN-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
SMILESO=C(NCCCCSc1ccccc1Br)C1CCCNC1
InChIInChI=1S/C16H23BrN2OS/c17-14-7-1-2-8-15(14)21-11-4-3-10-19-16(20)13-6-5-9-18-12-13/h1-2,7-8,13,18H,3-6,9-12H2,(H,19,20)
InChIKeyUIAXZEHFLCGFIH-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.44
Rot. Bonds7

About N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide

N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide (PubChem CID 119322135) has the molecular formula C16H23BrN2OS and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
PubChem CID119322135
Molecular FormulaC16H23BrN2OS
Molecular Weight371.34 g/mol
Exact Mass370.07
IUPAC NameN-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
SMILESO=C(NCCCCSc1ccccc1Br)C1CCCNC1
InChIInChI=1S/C16H23BrN2OS/c17-14-7-1-2-8-15(14)21-11-4-3-10-19-16(20)13-6-5-9-18-12-13/h1-2,7-8,13,18H,3-6,9-12H2,(H,19,20)
InChIKeyUIAXZEHFLCGFIH-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119781029
(3S)-N-[(2-bromophenyl)methyl]piperidine-3-carboxamide
CID 81141738
N-[3-(1-phenylethoxy)propyl]piperidine-3-carboxamide;hydrochloride
CID 119273576
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 154901383
N-(3-methylsulfanylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119280390
N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide
CID 119322605
N-(4-methylpentyl)piperidine-3-carboxamide
CID 61043776
(3R)-N-(5,5,5-trifluoropentyl)piperidine-3-carboxamide
CID 113327524
(3S)-N-hex-5-ynylpiperidine-3-carboxamide
CID 106213073
(3R)-N-(3-indol-1-ylpropyl)piperidine-3-carboxamide
CID 81133523
N-[3-(2-methylphenoxy)propyl]piperidine-3-carboxamide;hydrochloride
CID 119317016
N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide
CID 119683976

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide (CID 119322135) is N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide is O=C(NCCCCSc1ccccc1Br)C1CCCNC1.
What is the InChIKey of N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide?
The InChIKey is UIAXZEHFLCGFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS/c17-14-7-1-2-8-15(14)21-11-4-3-10-19-16(20)13-6-5-9-18-12-13/h1-2,7-8,13,18H,3-6,9-12H2,(H,19,20).
What are the key properties of N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide?
N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide has a molecular weight of 371.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide is sourced from PubChem (CID 119322135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).