1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione

C18H21N3O4 — CID 124889455

IUPAC1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCO[C@H](c3ncon3)C2)c1
InChIInChI=1S/C18H21N3O4/c1-12-3-4-13(2)14(9-12)15(22)5-6-17(23)21-7-8-24-16(10-21)18-19-11-25-20-18/h3-4,9,11,16H,5-8,10H2,1-2H3/t16-/m0/s1
InChIKeyYAVZWTNVLNWICC-INIZCTEOSA-N
MW343.38 g/mol
LogP2.25
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione

1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione (PubChem CID 124889455) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione
PubChem CID124889455
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCO[C@H](c3ncon3)C2)c1
InChIInChI=1S/C18H21N3O4/c1-12-3-4-13(2)14(9-12)15(22)5-6-17(23)21-7-8-24-16(10-21)18-19-11-25-20-18/h3-4,9,11,16H,5-8,10H2,1-2H3/t16-/m0/s1
InChIKeyYAVZWTNVLNWICC-INIZCTEOSA-N
XLogP2.25
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760633
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 97352196
(7-chloro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 124886393
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110356589
3-(4-methylphenyl)-1-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 97345089
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione (CID 124889455) is 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione is Cc1ccc(C)c(C(=O)CCC(=O)N2CCO[C@H](c3ncon3)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione?
The InChIKey is YAVZWTNVLNWICC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-3-4-13(2)14(9-12)15(22)5-6-17(23)21-7-8-24-16(10-21)18-19-11-25-20-18/h3-4,9,11,16H,5-8,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione has a molecular weight of 343.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[(2S)-2-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]butane-1,4-dione is sourced from PubChem (CID 124889455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).