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

C15H19N3OS — CID 66111569

IUPAC3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(CC3CCCN3)n2)c1
InChIInChI=1S/C15H19N3OS/c1-11-4-2-6-13(8-11)20-10-14-17-15(19-18-14)9-12-5-3-7-16-12/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3
InChIKeyACTCZYYHBYWLDS-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.96
Rot. Bonds5

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

3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66111569) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID66111569
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(CC3CCCN3)n2)c1
InChIInChI=1S/C15H19N3OS/c1-11-4-2-6-13(8-11)20-10-14-17-15(19-18-14)9-12-5-3-7-16-12/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3
InChIKeyACTCZYYHBYWLDS-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66069785
3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66111966
3-(ethylsulfanylmethyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65130998
3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66087033
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
3-propyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371732
N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 66086839
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015
3-(2-phenoxyethyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371729
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
cyclopropyl-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66111771

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 66111569) is 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is Cc1cccc(SCc2noc(CC3CCCN3)n2)c1.
What is the InChIKey of 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is ACTCZYYHBYWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-4-2-6-13(8-11)20-10-14-17-15(19-18-14)9-12-5-3-7-16-12/h2,4,6,8,12,16H,3,5,7,9-10H2,1H3.
What are the key properties of 3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 289.40 g/mol, XLogP of 2.96, 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-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66111569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).