O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate

C27H33NO3S — CID 57319503

IUPACO-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=S)OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO3S/c1-4-27(2,3)24(29)25(30)28-18-12-11-17-23(28)26(32)31-19-22(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-10,13-16,22-23H,4,11-12,17-19H2,1-3H3/t23-/m0/s1
InChIKeyXORIPGGPBGIJIA-QHCPKHFHSA-N
MW451.63 g/mol
LogP5.55
Rot. Bonds8

About O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate

O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate (PubChem CID 57319503) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate.

Molecular Properties

Compound NameO-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
PubChem CID57319503
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC NameO-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=S)OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO3S/c1-4-27(2,3)24(29)25(30)28-18-12-11-17-23(28)26(32)31-19-22(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-10,13-16,22-23H,4,11-12,17-19H2,1-3H3/t23-/m0/s1
InChIKeyXORIPGGPBGIJIA-QHCPKHFHSA-N
XLogP5.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10137244
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57135117
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 141253889
O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 54417253
S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10228860

Frequently Asked Questions

What is the IUPAC name of O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The IUPAC name of O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate (CID 57319503) is O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate.
What is the SMILES notation for O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The canonical SMILES for O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=S)OCC(c1ccccc1)c1ccccc1.
What is the InChIKey of O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The InChIKey is XORIPGGPBGIJIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33NO3S/c1-4-27(2,3)24(29)25(30)28-18-12-11-17-23(28)26(32)31-19-22(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-10,13-16,22-23H,4,11-12,17-19H2,1-3H3/t23-/m0/s1.
What are the key properties of O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate has a molecular weight of 451.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate is sourced from PubChem (CID 57319503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).