1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C13H20N4O3 — CID 64967743

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCc1noc(CN2CCC(=O)NC(CC(C)C)C2=O)n1
InChIInChI=1S/C13H20N4O3/c1-8(2)6-10-13(19)17(5-4-11(18)15-10)7-12-14-9(3)16-20-12/h8,10H,4-7H2,1-3H3,(H,15,18)
InChIKeyBPCRIEXUJSRXDH-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.64
Rot. Bonds4

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64967743) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64967743
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCc1noc(CN2CCC(=O)NC(CC(C)C)C2=O)n1
InChIInChI=1S/C13H20N4O3/c1-8(2)6-10-13(19)17(5-4-11(18)15-10)7-12-14-9(3)16-20-12/h8,10H,4-7H2,1-3H3,(H,15,18)
InChIKeyBPCRIEXUJSRXDH-UHFFFAOYSA-N
XLogP0.64
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 106422049
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64967873
3-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 64968881
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883946
3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 106898021
3-butan-2-yl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106422000
3-(2-methylpropyl)-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,4-diazepane-2,5-dione
CID 79361963
3-(2-methylpropyl)-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882199
3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 114185250
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022
3-ethyl-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-2,5-dione
CID 64968274

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 64967743) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is Cc1noc(CN2CCC(=O)NC(CC(C)C)C2=O)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is BPCRIEXUJSRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(2)6-10-13(19)17(5-4-11(18)15-10)7-12-14-9(3)16-20-12/h8,10H,4-7H2,1-3H3,(H,15,18).
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).