O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate

C31H33NO3S2 — CID 87713844

IUPACO-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate
SMILESO=C(C(=O)N1CCCCC1C(=S)OC(CC(S)CCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO3S2/c33-29(25-16-8-3-9-17-25)30(34)32-21-11-10-18-27(32)31(37)35-28(24-14-6-2-7-15-24)22-26(36)20-19-23-12-4-1-5-13-23/h1-9,12-17,26-28,36H,10-11,18-22H2
InChIKeyWJNZYTPBZMBLKN-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.66
Rot. Bonds10

About O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate

O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate (PubChem CID 87713844) has the molecular formula C31H33NO3S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate.

Molecular Properties

Compound NameO-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate
PubChem CID87713844
Molecular FormulaC31H33NO3S2
Molecular Weight531.74 g/mol
Exact Mass531.19
IUPAC NameO-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate
SMILESO=C(C(=O)N1CCCCC1C(=S)OC(CC(S)CCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO3S2/c33-29(25-16-8-3-9-17-25)30(34)32-21-11-10-18-27(32)31(37)35-28(24-14-6-2-7-15-24)22-26(36)20-19-23-12-4-1-5-13-23/h1-9,12-17,26-28,36H,10-11,18-22H2
InChIKeyWJNZYTPBZMBLKN-UHFFFAOYSA-N
XLogP6.66
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
CID 160966075
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
[(1R)-1,3-diphenylpropyl] 1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67632989
1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67575282
O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate
CID 86100498
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 56940721
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 57319503
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765

Frequently Asked Questions

What is the IUPAC name of O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate?
The IUPAC name of O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate (CID 87713844) is O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate.
What is the SMILES notation for O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate?
The canonical SMILES for O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate is O=C(C(=O)N1CCCCC1C(=S)OC(CC(S)CCc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate?
The InChIKey is WJNZYTPBZMBLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3S2/c33-29(25-16-8-3-9-17-25)30(34)32-21-11-10-18-27(32)31(37)35-28(24-14-6-2-7-15-24)22-26(36)20-19-23-12-4-1-5-13-23/h1-9,12-17,26-28,36H,10-11,18-22H2.
What are the key properties of O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate?
O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate has a molecular weight of 531.74 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate is sourced from PubChem (CID 87713844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).