2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C14H22N4O3S — CID 95348225

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCS1(=O)=O)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C14H22N4O3S/c19-14(12-17-8-4-10-22(17,20)21)18-9-2-1-5-13(18)11-16-7-3-6-15-16/h3,6-7,13H,1-2,4-5,8-12H2/t13-/m1/s1
InChIKeyMXKPZTSIBFUQCK-CYBMUJFWSA-N
MW326.42 g/mol
LogP0.30
Rot. Bonds4

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 95348225) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID95348225
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCS1(=O)=O)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C14H22N4O3S/c19-14(12-17-8-4-10-22(17,20)21)18-9-2-1-5-13(18)11-16-7-3-6-15-16/h3,6-7,13H,1-2,4-5,8-12H2/t13-/m1/s1
InChIKeyMXKPZTSIBFUQCK-CYBMUJFWSA-N
XLogP0.30
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95319762
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
3-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 95347001
2-cyclopentylsulfonyl-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56802310
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
2-[(1S)-cyclopent-2-en-1-yl]-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95602617
2-[(1S)-cyclopent-2-en-1-yl]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95602618
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
CID 94373970
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
[(2S)-1-ethylpiperidin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603872

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 95348225) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CN1CCCS1(=O)=O)N1CCCC[C@@H]1Cn1cccn1.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is MXKPZTSIBFUQCK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22N4O3S/c19-14(12-17-8-4-10-22(17,20)21)18-9-2-1-5-13(18)11-16-7-3-6-15-16/h3,6-7,13H,1-2,4-5,8-12H2/t13-/m1/s1.
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 326.42 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95348225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).