3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide

C11H18N4O3 — CID 70969869

IUPAC3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C(=O)NCc1noc(C(N)=O)n1)C(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-6(11(2,3)4)9(17)13-5-7-14-10(8(12)16)18-15-7/h6H,5H2,1-4H3,(H2,12,16)(H,13,17)
InChIKeyHFBKVSALDVJNAI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.47
Rot. Bonds4

About 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 70969869) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID70969869
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C(=O)NCc1noc(C(N)=O)n1)C(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-6(11(2,3)4)9(17)13-5-7-14-10(8(12)16)18-15-7/h6H,5H2,1-4H3,(H2,12,16)(H,13,17)
InChIKeyHFBKVSALDVJNAI-UHFFFAOYSA-N
XLogP0.47
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide
CID 91917574
1-[(5-Methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
CID 91661845
N~1~-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-L-isoleucinamide
CID 91782108
N~1~-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-L-valinamide
CID 91839400
5-{[(Cyclobutylmethyl)(methyl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 91841371
1-[(2S)-3-methylbutan-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 95168182
(2S)-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]butanamide
CID 97226714
3-cyclopropyl-N-[2-(diethylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 126824032
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanecarboxamide
CID 49670657
N-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)isobutyramide
CID 49722140
3-methyl-N-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)butanamide
CID 49722142
(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
CID 58124573

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 70969869) is 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C(=O)NCc1noc(C(N)=O)n1)C(C)(C)C.
What is the InChIKey of 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HFBKVSALDVJNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6(11(2,3)4)9(17)13-5-7-14-10(8(12)16)18-15-7/h6H,5H2,1-4H3,(H2,12,16)(H,13,17).
What are the key properties of 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,3-trimethylbutanoylamino)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 70969869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).