3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one

C16H18N4O5 — CID 51107885

IUPAC3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)n2Cc2noc(C(C)C)n2)cc1OC
InChIInChI=1S/C16H18N4O5/c1-9(2)15-17-13(18-24-15)8-20-14(19-25-16(20)21)10-5-6-11(22-3)12(7-10)23-4/h5-7,9H,8H2,1-4H3
InChIKeyJTTQBIBCSQPHFX-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.08
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one

3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 51107885) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID51107885
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)n2Cc2noc(C(C)C)n2)cc1OC
InChIInChI=1S/C16H18N4O5/c1-9(2)15-17-13(18-24-15)8-20-14(19-25-16(20)21)10-5-6-11(22-3)12(7-10)23-4/h5-7,9H,8H2,1-4H3
InChIKeyJTTQBIBCSQPHFX-UHFFFAOYSA-N
XLogP2.08
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 60613931
3-(3,4-dimethoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 166243419
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 47087536
5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948066
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 42851473
[4-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61496889
1-[3-methoxy-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 61497402
6-(4-methoxyphenyl)-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 56520825
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 86786122
4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86893144
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 51129189

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one (CID 51107885) is 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one is COc1ccc(-c2noc(=O)n2Cc2noc(C(C)C)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is JTTQBIBCSQPHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-9(2)15-17-13(18-24-15)8-20-14(19-25-16(20)21)10-5-6-11(22-3)12(7-10)23-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one?
3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 346.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 51107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).