1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone

C23H26N4O3S — CID 30461958

IUPAC1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)CSc4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C23H26N4O3S/c1-17-3-9-20(10-4-17)31-16-22(28)27-13-11-26(12-14-27)15-21-24-23(25-30-21)18-5-7-19(29-2)8-6-18/h3-10H,11-16H2,1-2H3
InChIKeyHBCAIQDLPYPXLF-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone

1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 30461958) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID30461958
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)CSc4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C23H26N4O3S/c1-17-3-9-20(10-4-17)31-16-22(28)27-13-11-26(12-14-27)15-21-24-23(25-30-21)18-5-7-19(29-2)8-6-18/h3-10H,11-16H2,1-2H3
InChIKeyHBCAIQDLPYPXLF-UHFFFAOYSA-N
XLogP3.49
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 39586227
2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30462007
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 24614341
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78859011
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (CID 30461958) is 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is COc1ccc(-c2noc(CN3CCN(C(=O)CSc4ccc(C)cc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is HBCAIQDLPYPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-3-9-20(10-4-17)31-16-22(28)27-13-11-26(12-14-27)15-21-24-23(25-30-21)18-5-7-19(29-2)8-6-18/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 438.55 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 30461958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).