3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole

C16H21N3OS — CID 66111966

IUPAC3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(CC3CCCNC3)n2)c1
InChIInChI=1S/C16H21N3OS/c1-12-4-2-6-14(8-12)21-11-15-18-16(20-19-15)9-13-5-3-7-17-10-13/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3
InChIKeyGRFWIJGYFVUYED-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.21
Rot. Bonds5

About 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole

3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66111966) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID66111966
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(CC3CCCNC3)n2)c1
InChIInChI=1S/C16H21N3OS/c1-12-4-2-6-14(8-12)21-11-15-18-16(20-19-15)9-13-5-3-7-17-10-13/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3
InChIKeyGRFWIJGYFVUYED-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66111569
3-[(4-fluorophenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66071556
5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142038
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66039444
3-(phenylsulfanylmethyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608667
5-(piperidin-3-ylmethyl)-3-propyl-1,2,4-oxadiazole
CID 62689973
3-benzyl-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62688942
[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078486
3-[(3-fluorophenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66069785
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
5-[(3,4-dimethylphenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222044
3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 66111772

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (CID 66111966) is 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is Cc1cccc(SCc2noc(CC3CCCNC3)n2)c1.
What is the InChIKey of 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is GRFWIJGYFVUYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-4-2-6-14(8-12)21-11-15-18-16(20-19-15)9-13-5-3-7-17-10-13/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3.
What are the key properties of 3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.21, 5 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-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66111966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).