2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole

C8H13N3OS — CID 116995899

IUPAC2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole
SMILESCSc1nnc(CC2CCNC2)o1
InChIInChI=1S/C8H13N3OS/c1-13-8-11-10-7(12-8)4-6-2-3-9-5-6/h6,9H,2-5H2,1H3
InChIKeyWVMBPMIIPADXKS-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.94
Rot. Bonds3

About 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole

2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole (PubChem CID 116995899) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole
PubChem CID116995899
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole
SMILESCSc1nnc(CC2CCNC2)o1
InChIInChI=1S/C8H13N3OS/c1-13-8-11-10-7(12-8)4-6-2-3-9-5-6/h6,9H,2-5H2,1H3
InChIKeyWVMBPMIIPADXKS-UHFFFAOYSA-N
XLogP0.94
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-5-(piperidin-4-ylmethyl)-1,3,4-oxadiazole
CID 84679848
2-(azepan-3-ylmethyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 84688684
N-methylsulfanyl-1-pyrrolidin-3-ylmethanamine
CID 153331663
4-methyl-2-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-1,3-oxazole
CID 105493991
1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 115077275
5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-one
CID 115077243
2-cyclobutyl-5-(piperidin-4-ylmethyl)-1,3,4-oxadiazole
CID 84687002
2-[2-(pyrrolidin-3-ylmethyl)-1,3-oxazol-5-yl]propan-1-ol
CID 115085252
2-(pyrrolidin-3-ylmethyl)-1,3-oxazole-5-carbaldehyde
CID 115085208
4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
CID 97011669
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
N-methyl-2-[2-(pyrrolidin-3-ylmethyl)-1,3-oxazol-5-yl]ethanamine
CID 115085300

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole (CID 116995899) is 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole is CSc1nnc(CC2CCNC2)o1.
What is the InChIKey of 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is WVMBPMIIPADXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-13-8-11-10-7(12-8)4-6-2-3-9-5-6/h6,9H,2-5H2,1H3.
What are the key properties of 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole?
2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 199.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(pyrrolidin-3-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 116995899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).