2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone

C13H15N3O2 — CID 79089394

IUPAC2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone
SMILESCN(C)Cc1noc(CC(=O)c2ccccc2)n1
InChIInChI=1S/C13H15N3O2/c1-16(2)9-12-14-13(18-15-12)8-11(17)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyNYLOQGXNRWGKAI-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.56
Rot. Bonds5

About 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone

2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone (PubChem CID 79089394) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone
PubChem CID79089394
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone
SMILESCN(C)Cc1noc(CC(=O)c2ccccc2)n1
InChIInChI=1S/C13H15N3O2/c1-16(2)9-12-14-13(18-15-12)8-11(17)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyNYLOQGXNRWGKAI-UHFFFAOYSA-N
XLogP1.56
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65133896
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 103476745
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 79086484
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115345512
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-phenylethanone
CID 134858282
N-methyl-N-[[3-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 167849389
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 65334732
2-[1-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]acetic acid
CID 79077575
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-phenylurea
CID 51108291
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone (CID 79089394) is 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone is CN(C)Cc1noc(CC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
The InChIKey is NYLOQGXNRWGKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16(2)9-12-14-13(18-15-12)8-11(17)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone?
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone has a molecular weight of 245.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanone is sourced from PubChem (CID 79089394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).