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

C23H24ClN3O3S — CID 38639677

IUPAC2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSCc3coc(-c4ccc(Cl)cc4)n3)CC2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-29-21-8-6-20(7-9-21)26-10-12-27(13-11-26)22(28)16-31-15-19-14-30-23(25-19)17-2-4-18(24)5-3-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyZYQQXBWXILNQFB-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.59
Rot. Bonds7

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

2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 38639677) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID38639677
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSCc3coc(-c4ccc(Cl)cc4)n3)CC2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-29-21-8-6-20(7-9-21)26-10-12-27(13-11-26)22(28)16-31-15-19-14-30-23(25-19)17-2-4-18(24)5-3-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyZYQQXBWXILNQFB-UHFFFAOYSA-N
XLogP4.59
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759778
N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 78850949
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 38640368
4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
CID 111242555
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 38640468
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 38640450
6-(4-chlorophenyl)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52898063
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46581074
2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 55591666
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
CID 171146437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 38639677) is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSCc3coc(-c4ccc(Cl)cc4)n3)CC2)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is ZYQQXBWXILNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-29-21-8-6-20(7-9-21)26-10-12-27(13-11-26)22(28)16-31-15-19-14-30-23(25-19)17-2-4-18(24)5-3-17/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 457.98 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38639677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).