(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol

C13H19N3O3S — CID 51889324

IUPAC(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C13H19N3O3S/c17-12-10-20(18,19)9-11(12)15-5-7-16(8-6-15)13-3-1-2-4-14-13/h1-4,11-12,17H,5-10H2/t11-,12-/m1/s1
InChIKeyQFFWRXKBKYPTSH-VXGBXAGGSA-N
MW297.38 g/mol
LogP-0.64
Rot. Bonds2

About (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol

(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol (PubChem CID 51889324) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
PubChem CID51889324
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C13H19N3O3S/c17-12-10-20(18,19)9-11(12)15-5-7-16(8-6-15)13-3-1-2-4-14-13/h1-4,11-12,17H,5-10H2/t11-,12-/m1/s1
InChIKeyQFFWRXKBKYPTSH-VXGBXAGGSA-N
XLogP-0.64
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol with MolForge

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Related Compounds

(3R,4S)-1,1-dioxo-4-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]thiolan-3-ol
CID 97212363
2-(4-pyridin-2-ylpiperazin-1-yl)cyclopentan-1-amine
CID 60725656
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
4-(4-pyridin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 15045421
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 97016337
3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 75248226
(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 46902696
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45246395
3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbaldehyde
CID 123583794
4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
CID 60665758
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28737046

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol?
The IUPAC name of (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol (CID 51889324) is (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol.
What is the SMILES notation for (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol?
The canonical SMILES for (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol?
The InChIKey is QFFWRXKBKYPTSH-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-12-10-20(18,19)9-11(12)15-5-7-16(8-6-15)13-3-1-2-4-14-13/h1-4,11-12,17H,5-10H2/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol?
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol has a molecular weight of 297.38 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol is sourced from PubChem (CID 51889324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).