1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione

C17H20N6O3 — CID 120959285

IUPAC1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione
SMILESCN1CCNCC1c1noc(-c2ccc(N3NC(=O)CCC3=O)cc2)n1
InChIInChI=1S/C17H20N6O3/c1-22-9-8-18-10-13(22)16-19-17(26-21-16)11-2-4-12(5-3-11)23-15(25)7-6-14(24)20-23/h2-5,13,18H,6-10H2,1H3,(H,20,24)
InChIKeyDUPUMPIRUFBSGD-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.47
Rot. Bonds3

About 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione

1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione (PubChem CID 120959285) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione.

Molecular Properties

Compound Name1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione
PubChem CID120959285
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione
SMILESCN1CCNCC1c1noc(-c2ccc(N3NC(=O)CCC3=O)cc2)n1
InChIInChI=1S/C17H20N6O3/c1-22-9-8-18-10-13(22)16-19-17(26-21-16)11-2-4-12(5-3-11)23-15(25)7-6-14(24)20-23/h2-5,13,18H,6-10H2,1H3,(H,20,24)
InChIKeyDUPUMPIRUFBSGD-UHFFFAOYSA-N
XLogP0.47
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione?
The IUPAC name of 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione (CID 120959285) is 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione.
What is the SMILES notation for 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione?
The canonical SMILES for 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione is CN1CCNCC1c1noc(-c2ccc(N3NC(=O)CCC3=O)cc2)n1.
What is the InChIKey of 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione?
The InChIKey is DUPUMPIRUFBSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-22-9-8-18-10-13(22)16-19-17(26-21-16)11-2-4-12(5-3-11)23-15(25)7-6-14(24)20-23/h2-5,13,18H,6-10H2,1H3,(H,20,24).
What are the key properties of 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione?
1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione has a molecular weight of 356.39 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione is sourced from PubChem (CID 120959285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).