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

C16H21N3OS — CID 66111772

IUPAC3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(C3(C)CCCNC3)n2)c1
InChIInChI=1S/C16H21N3OS/c1-12-5-3-6-13(9-12)21-10-14-18-15(20-19-14)16(2)7-4-8-17-11-16/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3
InChIKeyNYGXZCQHIPRTGZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.31
Rot. Bonds4

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

3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole (PubChem CID 66111772) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
PubChem CID66111772
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(C3(C)CCCNC3)n2)c1
InChIInChI=1S/C16H21N3OS/c1-12-5-3-6-13(9-12)21-10-14-18-15(20-19-14)16(2)7-4-8-17-11-16/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3
InChIKeyNYGXZCQHIPRTGZ-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-ethylpyrrolidin-3-yl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66111381
3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 104597617
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66111376
3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 66071141
3-[(3-chlorophenyl)sulfanylmethyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 66147845
3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 63138181
3-(cyclopentylsulfanylmethyl)-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 65141422
3-[(2-bromophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 66144995
3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66111966
5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141902
5-(3-methylpiperidin-3-yl)-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 63138132
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole (CID 66111772) is 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole is Cc1cccc(SCc2noc(C3(C)CCCNC3)n2)c1.
What is the InChIKey of 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is NYGXZCQHIPRTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-5-3-6-13(9-12)21-10-14-18-15(20-19-14)16(2)7-4-8-17-11-16/h3,5-6,9,17H,4,7-8,10-11H2,1-2H3.
What are the key properties of 3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.31, 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-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 66111772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).