5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole

C29H27ClN2O5S — CID 16650058

IUPAC5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(Cl)c2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27ClN2O5S/c30-23-8-4-7-22(18-23)27-31-28(38(33,34)24-9-10-25-26(19-24)36-16-15-35-25)29(37-27)32-13-11-21(12-14-32)17-20-5-2-1-3-6-20/h1-10,18-19,21H,11-17H2
InChIKeyOVEIWOWVDVOZLP-UHFFFAOYSA-N
MW551.06 g/mol
LogP6.06
Rot. Bonds6

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

5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole (PubChem CID 16650058) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
PubChem CID16650058
Molecular FormulaC29H27ClN2O5S
Molecular Weight551.06 g/mol
Exact Mass550.13
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(Cl)c2)oc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27ClN2O5S/c30-23-8-4-7-22(18-23)27-31-28(38(33,34)24-9-10-25-26(19-24)36-16-15-35-25)29(37-27)32-13-11-21(12-14-32)17-20-5-2-1-3-6-20/h1-10,18-19,21H,11-17H2
InChIKeyOVEIWOWVDVOZLP-UHFFFAOYSA-N
XLogP6.06
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 16650047
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18825385
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
CID 16649658
4-(benzenesulfonyl)-2-(3-chlorophenyl)-5-piperidin-1-yl-1,3-oxazole
CID 4290601
2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
CID 16649702
2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
CID 16650284
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16649988
5-(4-benzylpiperidin-1-yl)-2-(2-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2356504
2-(3-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18890246
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(furan-2-yl)-1,3-oxazole
CID 16650456
4-(4-bromophenyl)sulfonyl-2-(3-chlorophenyl)-5-piperidin-1-yl-1,3-oxazole
CID 18889915
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole
CID 16650105

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole (CID 16650058) is 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole is O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(Cl)c2)oc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
The InChIKey is OVEIWOWVDVOZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c30-23-8-4-7-22(18-23)27-31-28(38(33,34)24-9-10-25-26(19-24)36-16-15-35-25)29(37-27)32-13-11-21(12-14-32)17-20-5-2-1-3-6-20/h1-10,18-19,21H,11-17H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole?
5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole has a molecular weight of 551.06 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole is sourced from PubChem (CID 16650058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).