(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

C20H26N4O3S — CID 46902696

IUPAC(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)C[C@@H](N2CCN(c3ccccn3)CC2)[C@H](COCc2ccccc2)N1
InChIInChI=1S/C20H26N4O3S/c25-28(26)16-19(18(22-28)15-27-14-17-6-2-1-3-7-17)23-10-12-24(13-11-23)20-8-4-5-9-21-20/h1-9,18-19,22H,10-16H2/t18-,19+/m0/s1
InChIKeyUNYIEHWRLUGGAS-RBUKOAKNSA-N
MW402.52 g/mol
LogP1.09
Rot. Bonds6

About (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 46902696) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID46902696
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)C[C@@H](N2CCN(c3ccccn3)CC2)[C@H](COCc2ccccc2)N1
InChIInChI=1S/C20H26N4O3S/c25-28(26)16-19(18(22-28)15-27-14-17-6-2-1-3-7-17)23-10-12-24(13-11-23)20-8-4-5-9-21-20/h1-9,18-19,22H,10-16H2/t18-,19+/m0/s1
InChIKeyUNYIEHWRLUGGAS-RBUKOAKNSA-N
XLogP1.09
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide with MolForge

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Related Compounds

3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 75248226
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
2-phenylmethoxy-1-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)ethanone
CID 154583769
2-(4-pyridin-2-ylpiperazin-1-yl)cyclopentan-1-amine
CID 60725656
4-(4-pyridin-2-ylpiperazin-1-yl)piperidine-1-carbaldehyde
CID 142272690
4-pyridin-2-ylpiperazine-1-carbaldehyde;hydrochloride
CID 135186029
(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbaldehyde
CID 123583794
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
2-phenyl-N-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]acetamide
CID 113043868
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686
N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219036

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 46902696) is (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is O=S1(=O)C[C@@H](N2CCN(c3ccccn3)CC2)[C@H](COCc2ccccc2)N1.
What is the InChIKey of (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is UNYIEHWRLUGGAS-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26N4O3S/c25-28(26)16-19(18(22-28)15-27-14-17-6-2-1-3-7-17)23-10-12-24(13-11-23)20-8-4-5-9-21-20/h1-9,18-19,22H,10-16H2/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
(3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 402.52 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(phenylmethoxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 46902696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).