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

C16H21N3OS — CID 106743508

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccc(SCc2noc(C3CCNC(C)C3)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-11-3-5-14(6-4-11)21-10-15-18-16(20-19-15)13-7-8-17-12(2)9-13/h3-6,12-13,17H,7-10H2,1-2H3
InChIKeySWLGWXZAYXAUNA-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.53
Rot. Bonds4

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

3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 106743508) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID106743508
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCc1ccc(SCc2noc(C3CCNC(C)C3)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-11-3-5-14(6-4-11)21-10-15-18-16(20-19-15)13-7-8-17-12(2)9-13/h3-6,12-13,17H,7-10H2,1-2H3
InChIKeySWLGWXZAYXAUNA-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743452
3-[(4-fluorophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79372368
3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 82904775
3-benzyl-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743251
3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743401
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
CID 79215857
3-(3-methylbutyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743345
5-(2-methylpiperidin-4-yl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
CID 106743238
3-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743359
cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323426
3-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473918
cis-(1S,3R)-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323384

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 106743508) is 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is Cc1ccc(SCc2noc(C3CCNC(C)C3)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is SWLGWXZAYXAUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-3-5-14(6-4-11)21-10-15-18-16(20-19-15)13-7-8-17-12(2)9-13/h3-6,12-13,17H,7-10H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106743508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).