5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole

C26H25N3O6S — CID 16650456

IUPAC5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H25N3O6S/c30-36(31,20-8-9-21-23(17-20)34-16-15-33-21)25-26(35-24(27-25)22-7-4-14-32-22)29-12-10-28(11-13-29)18-19-5-2-1-3-6-19/h1-9,14,17H,10-13,15-16,18H2
InChIKeySVQHROKWPCOQQT-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.86
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole

5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole (PubChem CID 16650456) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole
PubChem CID16650456
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H25N3O6S/c30-36(31,20-8-9-21-23(17-20)34-16-15-33-21)25-26(35-24(27-25)22-7-4-14-32-22)29-12-10-28(11-13-29)18-19-5-2-1-3-6-19/h1-9,14,17H,10-13,15-16,18H2
InChIKeySVQHROKWPCOQQT-UHFFFAOYSA-N
XLogP3.86
TPSA98.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole (CID 16650456) is 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole is O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole?
The InChIKey is SVQHROKWPCOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c30-36(31,20-8-9-21-23(17-20)34-16-15-33-21)25-26(35-24(27-25)22-7-4-14-32-22)29-12-10-28(11-13-29)18-19-5-2-1-3-6-19/h1-9,14,17H,10-13,15-16,18H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole?
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole has a molecular weight of 507.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole is sourced from PubChem (CID 16650456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).