[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone

C18H25NO3S2 — CID 124834697

IUPAC[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H25NO3S2/c1-13-9-14(2)11-19(10-13)18(20)16-5-3-4-6-17(16)23-15-7-8-24(21,22)12-15/h3-6,13-15H,7-12H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyCBVUBPGIIVALAY-ZNMIVQPWSA-N
MW367.54 g/mol
LogP3.08
Rot. Bonds3

About [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone

[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone (PubChem CID 124834697) has the molecular formula C18H25NO3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
PubChem CID124834697
Molecular FormulaC18H25NO3S2
Molecular Weight367.54 g/mol
Exact Mass367.13
IUPAC Name[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H25NO3S2/c1-13-9-14(2)11-19(10-13)18(20)16-5-3-4-6-17(16)23-15-7-8-24(21,22)12-15/h3-6,13-15H,7-12H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyCBVUBPGIIVALAY-ZNMIVQPWSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]piperazin-1-yl]methanone
CID 26005518
(4-benzylsulfonylpiperazin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 41079004
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 41075096
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 45479079
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone (CID 124834697) is [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone is C[C@@H]1C[C@H](C)CN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
The InChIKey is CBVUBPGIIVALAY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H25NO3S2/c1-13-9-14(2)11-19(10-13)18(20)16-5-3-4-6-17(16)23-15-7-8-24(21,22)12-15/h3-6,13-15H,7-12H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone?
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone has a molecular weight of 367.54 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone is sourced from PubChem (CID 124834697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).