5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione

C8H13N3OS — CID 67801962

IUPAC5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESC[C@@H]1CCN[C@@H](c2n[nH]c(=S)o2)C1
InChIInChI=1S/C8H13N3OS/c1-5-2-3-9-6(4-5)7-10-11-8(13)12-7/h5-6,9H,2-4H2,1H3,(H,11,13)/t5-,6-/m1/s1
InChIKeyLWBHZNXJBZFCOU-PHDIDXHHSA-N
MW199.28 g/mol
LogP1.79
Rot. Bonds1

About 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione

5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 67801962) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID67801962
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESC[C@@H]1CCN[C@@H](c2n[nH]c(=S)o2)C1
InChIInChI=1S/C8H13N3OS/c1-5-2-3-9-6(4-5)7-10-11-8(13)12-7/h5-6,9H,2-4H2,1H3,(H,11,13)/t5-,6-/m1/s1
InChIKeyLWBHZNXJBZFCOU-PHDIDXHHSA-N
XLogP1.79
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(5-methyloxolan-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 81330066
5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-amine
CID 22361901
5-(2,2-dimethylcyclopropyl)-3H-1,3,4-oxadiazole-2-thione
CID 107002027
5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazol-3-amine
CID 114426843
(2R,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidine
CID 95566877
(2R,4R)-4-methyl-2-(2H-tetrazol-5-yl)piperidine
CID 70338968
3-(2,2-dimethylcyclopropyl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107925074
5-fluoro-2-(4-methylpiperidin-2-yl)-1,3-benzoxazole
CID 114425040
5-(4-methylpiperidin-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 114424820
2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 116996025
3-(2-methyl-1,3-oxazol-4-yl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114282534
3-(6-methoxypyrimidin-4-yl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 102949557

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione (CID 67801962) is 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione is C[C@@H]1CCN[C@@H](c2n[nH]c(=S)o2)C1.
What is the InChIKey of 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LWBHZNXJBZFCOU-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5-2-3-9-6(4-5)7-10-11-8(13)12-7/h5-6,9H,2-4H2,1H3,(H,11,13)/t5-,6-/m1/s1.
What are the key properties of 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 199.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 67801962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).