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

C12H19N3OS — CID 80621101

IUPAC5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
SMILESC1CCC(c2noc(CC3CCNC3)n2)SC1
InChIInChI=1S/C12H19N3OS/c1-2-6-17-10(3-1)12-14-11(16-15-12)7-9-4-5-13-8-9/h9-10,13H,1-8H2
InChIKeyOOMHGCTVCQIOGW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.18
Rot. Bonds3

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

5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole (PubChem CID 80621101) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
PubChem CID80621101
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
SMILESC1CCC(c2noc(CC3CCNC3)n2)SC1
InChIInChI=1S/C12H19N3OS/c1-2-6-17-10(3-1)12-14-11(16-15-12)7-9-4-5-13-8-9/h9-10,13H,1-8H2
InChIKeyOOMHGCTVCQIOGW-UHFFFAOYSA-N
XLogP2.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 80620996
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
2-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 80620260
3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115077325
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
5-(azetidin-3-ylmethyl)-3-(1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 79971460
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80619997
[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 80620872
3-(oxolan-3-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120842315
3-(4-methylcyclohexyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62690301
1-cyclopropyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80637282

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole (CID 80621101) is 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole is C1CCC(c2noc(CC3CCNC3)n2)SC1.
What is the InChIKey of 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
The InChIKey is OOMHGCTVCQIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-6-17-10(3-1)12-14-11(16-15-12)7-9-4-5-13-8-9/h9-10,13H,1-8H2.
What are the key properties of 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole?
5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole has a molecular weight of 253.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80621101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).