5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C16H22N6OS — CID 155980292

IUPAC5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCSc1nc2c(c(N3CCN(Cc4noc(C)n4)CC3)n1)CCC2
InChIInChI=1S/C16H22N6OS/c1-11-17-14(20-23-11)10-21-6-8-22(9-7-21)15-12-4-3-5-13(12)18-16(19-15)24-2/h3-10H2,1-2H3
InChIKeyGPXZJNLEEVEUGN-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.70
Rot. Bonds4

About 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 155980292) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID155980292
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCSc1nc2c(c(N3CCN(Cc4noc(C)n4)CC3)n1)CCC2
InChIInChI=1S/C16H22N6OS/c1-11-17-14(20-23-11)10-21-6-8-22(9-7-21)15-12-4-3-5-13(12)18-16(19-15)24-2/h3-10H2,1-2H3
InChIKeyGPXZJNLEEVEUGN-UHFFFAOYSA-N
XLogP1.70
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 155980292) is 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is CSc1nc2c(c(N3CCN(Cc4noc(C)n4)CC3)n1)CCC2.
What is the InChIKey of 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is GPXZJNLEEVEUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-11-17-14(20-23-11)10-21-6-8-22(9-7-21)15-12-4-3-5-13(12)18-16(19-15)24-2/h3-10H2,1-2H3.
What are the key properties of 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 346.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155980292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).