2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C22H23ClN4O3S — CID 50759793

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSCc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C22H23ClN4O3S/c1-29-19-5-3-2-4-18(19)26-10-12-27(13-11-26)21(28)15-31-14-20-24-22(25-30-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3
InChIKeyXEQXNRVQSFBYAQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.98
Rot. Bonds7

About 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 50759793) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID50759793
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSCc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C22H23ClN4O3S/c1-29-19-5-3-2-4-18(19)26-10-12-27(13-11-26)21(28)15-31-14-20-24-22(25-30-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3
InChIKeyXEQXNRVQSFBYAQ-UHFFFAOYSA-N
XLogP3.98
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759778
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50832070
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 71821709
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124877054
1-(2,3-dihydroindol-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
CID 20912696
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
1-(4-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335597
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 20912719
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16619150
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 50759793) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CSCc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is XEQXNRVQSFBYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-29-19-5-3-2-4-18(19)26-10-12-27(13-11-26)21(28)15-31-14-20-24-22(25-30-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 458.97 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50759793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).