3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C13H23N5OS — CID 124755478

IUPAC3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCN([C@@H]3CCNC3)CC2)n1
InChIInChI=1S/C13H23N5OS/c1-20-10-12-15-13(19-16-12)9-17-4-6-18(7-5-17)11-2-3-14-8-11/h11,14H,2-10H2,1H3/t11-/m1/s1
InChIKeyQJLSJKUARMTQRA-LLVKDONJSA-N
MW297.43 g/mol
LogP0.41
Rot. Bonds5

About 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 124755478) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID124755478
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCN([C@@H]3CCNC3)CC2)n1
InChIInChI=1S/C13H23N5OS/c1-20-10-12-15-13(19-16-12)9-17-4-6-18(7-5-17)11-2-3-14-8-11/h11,14H,2-10H2,1H3/t11-/m1/s1
InChIKeyQJLSJKUARMTQRA-LLVKDONJSA-N
XLogP0.41
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
5-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 66202752
3-(methylsulfanylmethyl)-5-(2-piperidin-3-ylethyl)-1,2,4-oxadiazole
CID 62691493
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
CID 124757493
4-methyl-2-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 91832296
3-(methoxymethyl)-5-[[4-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120849673
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 91833402
[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyridin-2-ylmethanol
CID 118771614
1-(iodomethyl)-4-pyrrolidin-3-ylpiperazine
CID 137353181
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95715988
1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine
CID 125118001
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 124755478) is 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is CSCc1noc(CN2CCN([C@@H]3CCNC3)CC2)n1.
What is the InChIKey of 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is QJLSJKUARMTQRA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-20-10-12-15-13(19-16-12)9-17-4-6-18(7-5-17)11-2-3-14-8-11/h11,14H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 297.43 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 124755478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).