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

C13H21N3OS — CID 115078537

IUPAC3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CSCC(Cc2nc(C3CCNCC3)no2)C1
InChIInChI=1S/C13H21N3OS/c1-2-10(9-18-7-1)8-12-15-13(16-17-12)11-3-5-14-6-4-11/h10-11,14H,1-9H2
InChIKeyOATMOAJQCMOATJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.22
Rot. Bonds3

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

3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 115078537) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID115078537
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CSCC(Cc2nc(C3CCNCC3)no2)C1
InChIInChI=1S/C13H21N3OS/c1-2-10(9-18-7-1)8-12-15-13(16-17-12)11-3-5-14-6-4-11/h10-11,14H,1-9H2
InChIKeyOATMOAJQCMOATJ-UHFFFAOYSA-N
XLogP2.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078468
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
3-(oxan-4-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 126802196
[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078484
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
5-(piperidin-4-ylmethyl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 79609656
2-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078512
5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 80620996
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953
5-(azepan-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120842324
5-[(1-ethylpyrrolidin-3-yl)methyl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 115077313
3-(4-methylcyclohexyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62690301

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole (CID 115078537) is 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole is C1CSCC(Cc2nc(C3CCNCC3)no2)C1.
What is the InChIKey of 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is OATMOAJQCMOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-10(9-18-7-1)8-12-15-13(16-17-12)11-3-5-14-6-4-11/h10-11,14H,1-9H2.
What are the key properties of 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole?
3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 267.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 115078537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).