3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole

C16H21N3OS — CID 104597617

IUPAC3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(C3(C)CCCCN3)n2)c1
InChIInChI=1S/C16H21N3OS/c1-12-6-5-7-13(10-12)21-11-14-18-15(20-19-14)16(2)8-3-4-9-17-16/h5-7,10,17H,3-4,8-9,11H2,1-2H3
InChIKeyYLGQTXBIVTZLFZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.66
Rot. Bonds4

About 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole

3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole (PubChem CID 104597617) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
PubChem CID104597617
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(C3(C)CCCCN3)n2)c1
InChIInChI=1S/C16H21N3OS/c1-12-6-5-7-13(10-12)21-11-14-18-15(20-19-14)16(2)8-3-4-9-17-16/h5-7,10,17H,3-4,8-9,11H2,1-2H3
InChIKeyYLGQTXBIVTZLFZ-UHFFFAOYSA-N
XLogP3.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole (CID 104597617) is 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole is Cc1cccc(SCc2noc(C3(C)CCCCN3)n2)c1.
What is the InChIKey of 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is YLGQTXBIVTZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-6-5-7-13(10-12)21-11-14-18-15(20-19-14)16(2)8-3-4-9-17-16/h5-7,10,17H,3-4,8-9,11H2,1-2H3.
What are the key properties of 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole?
3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 104597617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).