(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

C17H22N4O2S — CID 97120646

IUPAC(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCSCc1noc(CN2CC(=O)N(c3ccc(C)cc3)C[C@H]2C)n1
InChIInChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)21-8-13(2)20(10-17(21)22)9-16-18-15(11-24-3)19-23-16/h4-7,13H,8-11H2,1-3H3/t13-/m1/s1
InChIKeyBSUFFGNELMTGFJ-CYBMUJFWSA-N
MW346.46 g/mol
LogP2.48
Rot. Bonds5

About (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (PubChem CID 97120646) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
PubChem CID97120646
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCSCc1noc(CN2CC(=O)N(c3ccc(C)cc3)C[C@H]2C)n1
InChIInChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)21-8-13(2)20(10-17(21)22)9-16-18-15(11-24-3)19-23-16/h4-7,13H,8-11H2,1-3H3/t13-/m1/s1
InChIKeyBSUFFGNELMTGFJ-CYBMUJFWSA-N
XLogP2.48
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (CID 97120646) is (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is CSCc1noc(CN2CC(=O)N(c3ccc(C)cc3)C[C@H]2C)n1.
What is the InChIKey of (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The InChIKey is BSUFFGNELMTGFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-4-6-14(7-5-12)21-8-13(2)20(10-17(21)22)9-16-18-15(11-24-3)19-23-16/h4-7,13H,8-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one has a molecular weight of 346.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 97120646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).