[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C14H21N3O3S — CID 95319762

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C14H21N3O3S/c18-14(12-5-9-21(19,20)11-12)17-8-2-1-4-13(17)10-16-7-3-6-15-16/h3,6-7,12-13H,1-2,4-5,8-11H2/t12-,13+/m1/s1
InChIKeyZVPPBTCABTXUDH-OLZOCXBDSA-N
MW311.41 g/mol
LogP0.70
Rot. Bonds3

About [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 95319762) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID95319762
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1Cn1cccn1
InChIInChI=1S/C14H21N3O3S/c18-14(12-5-9-21(19,20)11-12)17-8-2-1-4-13(17)10-16-7-3-6-15-16/h3,6-7,12-13H,1-2,4-5,8-11H2/t12-,13+/m1/s1
InChIKeyZVPPBTCABTXUDH-OLZOCXBDSA-N
XLogP0.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95348225
[(3R)-oxolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603909
[(2S)-1-ethylpiperidin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603872
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
(4S)-1-methyl-4-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
CID 95354134
(4S)-1-cyclopropyl-4-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95603675
(4S)-1-(cyclopropylmethyl)-4-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95353523
[(1R)-2,3-dihydro-1H-inden-1-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95323921
2-cyclopentylsulfonyl-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56802310
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95327783

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 95319762) is [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C([C@@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1Cn1cccn1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ZVPPBTCABTXUDH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21N3O3S/c18-14(12-5-9-21(19,20)11-12)17-8-2-1-4-13(17)10-16-7-3-6-15-16/h3,6-7,12-13H,1-2,4-5,8-11H2/t12-,13+/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 311.41 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 95319762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).