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

C13H23N5OS — CID 91840717

IUPAC3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCN(C3CCNC3)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
InChIKeyQJLSJKUARMTQRA-UHFFFAOYSA-N
MW297.43 g/mol
LogP0.41
Rot. Bonds5

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

3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 91840717) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID91840717
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCN(C3CCNC3)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
InChIKeyQJLSJKUARMTQRA-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 91840717) is 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is CSCc1noc(CN2CCN(C3CCNC3)CC2)n1.
What is the InChIKey of 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is QJLSJKUARMTQRA-UHFFFAOYSA-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.
What are the key properties of 3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-(methylsulfanylmethyl)-5-[(4-pyrrolidin-3-ylpiperazin-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-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91840717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).