5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole

C12H19N3OS — CID 80619909

IUPAC5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(C3CCCCS3)no2)CCCN1
InChIInChI=1S/C12H19N3OS/c1-12(6-4-7-13-12)11-14-10(15-16-11)9-5-2-3-8-17-9/h9,13H,2-8H2,1H3
InChIKeyJXURDCDPRSJOAF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.63
Rot. Bonds2

About 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole

5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole (PubChem CID 80619909) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole
PubChem CID80619909
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(C3CCCCS3)no2)CCCN1
InChIInChI=1S/C12H19N3OS/c1-12(6-4-7-13-12)11-14-10(15-16-11)9-5-2-3-8-17-9/h9,13H,2-8H2,1H3
InChIKeyJXURDCDPRSJOAF-UHFFFAOYSA-N
XLogP2.63
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylpiperidin-2-yl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 104597603
[1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 115450992
4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 80621178
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 104597587
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80621101
N,N-dimethyl-1-[5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 79078362
3-(azepan-1-yl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 116807938
3-cyclobutyl-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 83070596
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
3-cyclooctyl-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 80601729
5-(2-methylthiolan-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 81451840

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole (CID 80619909) is 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole is CC1(c2nc(C3CCCCS3)no2)CCCN1.
What is the InChIKey of 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The InChIKey is JXURDCDPRSJOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(6-4-7-13-12)11-14-10(15-16-11)9-5-2-3-8-17-9/h9,13H,2-8H2,1H3.
What are the key properties of 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole?
5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole has a molecular weight of 253.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrrolidin-2-yl)-3-(thian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80619909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).