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

C22H23ClN4O3S — CID 50759778

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-29-19-8-6-18(7-9-19)26-10-12-27(13-11-26)21(28)15-31-14-20-24-22(25-30-20)16-2-4-17(23)5-3-16/h2-9H,10-15H2,1H3
InChIKeyPTMCFGCQKHHCSN-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.98
Rot. Bonds7

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 50759778) 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-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID50759778
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-29-19-8-6-18(7-9-19)26-10-12-27(13-11-26)21(28)15-31-14-20-24-22(25-30-20)16-2-4-17(23)5-3-16/h2-9H,10-15H2,1H3
InChIKeyPTMCFGCQKHHCSN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759793
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 38639677
2-(4-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998844
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 9255728
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 39586227
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100757856
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
1-(2,3-dihydroindol-1-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
CID 20912696
2-(4-chlorophenyl)sulfonyl-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 24614338
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912675

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 50759778) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PTMCFGCQKHHCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-29-19-8-6-18(7-9-19)26-10-12-27(13-11-26)21(28)15-31-14-20-24-22(25-30-20)16-2-4-17(23)5-3-16/h2-9H,10-15H2,1H3.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50759778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).