3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione

C11H16N4O3 — CID 114185296

IUPAC3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(CCc2ncno2)C1=O
InChIInChI=1S/C11H16N4O3/c1-11(2)10(17)15(5-3-8(16)14-11)6-4-9-12-7-13-18-9/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyVLIAWFZAKQLWLC-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.26
Rot. Bonds3

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

3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 114185296) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
PubChem CID114185296
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(CCc2ncno2)C1=O
InChIInChI=1S/C11H16N4O3/c1-11(2)10(17)15(5-3-8(16)14-11)6-4-9-12-7-13-18-9/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyVLIAWFZAKQLWLC-UHFFFAOYSA-N
XLogP-0.26
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-diazinan-2-one
CID 106409993
1-(3-ethoxypropyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64959233
1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 106733766
3,3-dimethyl-1-(2-methylprop-2-enyl)-1,4-diazepane-2,5-dione
CID 114619325
1-(cyclopentylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64881833
3,3,6-triethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]piperazine-2,5-dione
CID 106409497
1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64884573
3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64882028
10-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 106409683
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
3,3-dimethyl-1-(oxan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64967761
3-methyl-1-(3-methylbutyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64884629

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione (CID 114185296) is 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(CCc2ncno2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is VLIAWFZAKQLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-11(2)10(17)15(5-3-8(16)14-11)6-4-9-12-7-13-18-9/h7H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 252.27 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114185296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).