5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole

C26H23ClFN3O3S — CID 18825223

IUPAC5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(c4cccc(Cl)c4)CC3)o2)c1
InChIInChI=1S/C26H23ClFN3O3S/c1-18-4-2-5-19(16-18)24-29-25(35(32,33)23-10-8-21(28)9-11-23)26(34-24)31-14-12-30(13-15-31)22-7-3-6-20(27)17-22/h2-11,16-17H,12-15H2,1H3
InChIKeyKIPCVKDNYGJTSI-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.60
Rot. Bonds5

About 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole

5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole (PubChem CID 18825223) has the molecular formula C26H23ClFN3O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole
PubChem CID18825223
Molecular FormulaC26H23ClFN3O3S
Molecular Weight512.01 g/mol
Exact Mass511.11
IUPAC Name5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(c4cccc(Cl)c4)CC3)o2)c1
InChIInChI=1S/C26H23ClFN3O3S/c1-18-4-2-5-19(16-18)24-29-25(35(32,33)23-10-8-21(28)9-11-23)26(34-24)31-14-12-30(13-15-31)22-7-3-6-20(27)17-22/h2-11,16-17H,12-15H2,1H3
InChIKeyKIPCVKDNYGJTSI-UHFFFAOYSA-N
XLogP5.60
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole (CID 18825223) is 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole is Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(c4cccc(Cl)c4)CC3)o2)c1.
What is the InChIKey of 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole?
The InChIKey is KIPCVKDNYGJTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3S/c1-18-4-2-5-19(16-18)24-29-25(35(32,33)23-10-8-21(28)9-11-23)26(34-24)31-14-12-30(13-15-31)22-7-3-6-20(27)17-22/h2-11,16-17H,12-15H2,1H3.
What are the key properties of 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole?
5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole has a molecular weight of 512.01 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 18825223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).