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

C15H19N3OS — CID 102781029

IUPAC3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccccc1SCc1noc(C2NCCC2C)n1
InChIInChI=1S/C15H19N3OS/c1-10-5-3-4-6-12(10)20-9-13-17-15(19-18-13)14-11(2)7-8-16-14/h3-6,11,14,16H,7-9H2,1-2H3
InChIKeyZARWBAGFJGIZGL-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.34
Rot. Bonds4

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

3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 102781029) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID102781029
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccccc1SCc1noc(C2NCCC2C)n1
InChIInChI=1S/C15H19N3OS/c1-10-5-3-4-6-12(10)20-9-13-17-15(19-18-13)14-11(2)7-8-16-14/h3-6,11,14,16H,7-9H2,1-2H3
InChIKeyZARWBAGFJGIZGL-UHFFFAOYSA-N
XLogP3.34
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 102781029) is 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is Cc1ccccc1SCc1noc(C2NCCC2C)n1.
What is the InChIKey of 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is ZARWBAGFJGIZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10-5-3-4-6-12(10)20-9-13-17-15(19-18-13)14-11(2)7-8-16-14/h3-6,11,14,16H,7-9H2,1-2H3.
What are the key properties of 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 289.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102781029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).