4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole

C24H26N2O6S — CID 16650105

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole
SMILESCOc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCCC(C)C3)o2)c1
InChIInChI=1S/C24H26N2O6S/c1-16-5-4-10-26(15-16)24-23(25-22(32-24)17-6-3-7-18(13-17)29-2)33(27,28)19-8-9-20-21(14-19)31-12-11-30-20/h3,6-9,13-14,16H,4-5,10-12,15H2,1-2H3
InChIKeyHSHHEYCBCFGBEC-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.19
Rot. Bonds5

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole (PubChem CID 16650105) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole
PubChem CID16650105
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole
SMILESCOc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCCC(C)C3)o2)c1
InChIInChI=1S/C24H26N2O6S/c1-16-5-4-10-26(15-16)24-23(25-22(32-24)17-6-3-7-18(13-17)29-2)33(27,28)19-8-9-20-21(14-19)31-12-11-30-20/h3,6-9,13-14,16H,4-5,10-12,15H2,1-2H3
InChIKeyHSHHEYCBCFGBEC-UHFFFAOYSA-N
XLogP4.19
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole (CID 16650105) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole is COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCCC(C)C3)o2)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole?
The InChIKey is HSHHEYCBCFGBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16-5-4-10-26(15-16)24-23(25-22(32-24)17-6-3-7-18(13-17)29-2)33(27,28)19-8-9-20-21(14-19)31-12-11-30-20/h3,6-9,13-14,16H,4-5,10-12,15H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole has a molecular weight of 470.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole is sourced from PubChem (CID 16650105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).