4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C16H18N4O3 — CID 111123300

IUPAC4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCc1ncn(CC(O)Cn2c(-c3ccccc3)noc2=O)c1C
InChIInChI=1S/C16H18N4O3/c1-11-12(2)19(10-17-11)8-14(21)9-20-15(18-23-16(20)22)13-6-4-3-5-7-13/h3-7,10,14,21H,8-9H2,1-2H3
InChIKeyLTEAIRRKSTZXCG-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.38
Rot. Bonds5

About 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 111123300) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID111123300
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCc1ncn(CC(O)Cn2c(-c3ccccc3)noc2=O)c1C
InChIInChI=1S/C16H18N4O3/c1-11-12(2)19(10-17-11)8-14(21)9-20-15(18-23-16(20)22)13-6-4-3-5-7-13/h3-7,10,14,21H,8-9H2,1-2H3
InChIKeyLTEAIRRKSTZXCG-UHFFFAOYSA-N
XLogP1.38
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111452484
4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903858
4-[2-hydroxy-3-(2-methylmorpholin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111104453
4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 95149826
4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903928
4-[3-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903950
4-[3-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111930101
4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903781
4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903779
4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 75512218
4-[2-hydroxy-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903790
4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903923

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 111123300) is 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is Cc1ncn(CC(O)Cn2c(-c3ccccc3)noc2=O)c1C.
What is the InChIKey of 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is LTEAIRRKSTZXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-12(2)19(10-17-11)8-14(21)9-20-15(18-23-16(20)22)13-6-4-3-5-7-13/h3-7,10,14,21H,8-9H2,1-2H3.
What are the key properties of 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 314.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 111123300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).