5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole

C27H26FN3O4S — CID 18827069

IUPAC5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C27H26FN3O4S/c1-34-23-11-7-21(8-12-23)25-29-26(36(32,33)24-13-9-22(28)10-14-24)27(35-25)31-17-15-30(16-18-31)19-20-5-3-2-4-6-20/h2-14H,15-19H2,1H3
InChIKeyDVANAXVFTKIXBU-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.64
Rot. Bonds7

About 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole

5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 18827069) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
PubChem CID18827069
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C27H26FN3O4S/c1-34-23-11-7-21(8-12-23)25-29-26(36(32,33)24-13-9-22(28)10-14-24)27(35-25)31-17-15-30(16-18-31)19-20-5-3-2-4-6-20/h2-14H,15-19H2,1H3
InChIKeyDVANAXVFTKIXBU-UHFFFAOYSA-N
XLogP4.64
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole (CID 18827069) is 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is DVANAXVFTKIXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-34-23-11-7-21(8-12-23)25-29-26(36(32,33)24-13-9-22(28)10-14-24)27(35-25)31-17-15-30(16-18-31)19-20-5-3-2-4-6-20/h2-14H,15-19H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole?
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 507.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 18827069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).