5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole

C36H35N3O7S — CID 16650201

IUPAC5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1OC
InChIInChI=1S/C36H35N3O7S/c1-42-29-15-13-27(23-31(29)43-2)34-37-35(47(40,41)28-14-16-30-32(24-28)45-22-21-44-30)36(46-34)39-19-17-38(18-20-39)33(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23-24,33H,17-22H2,1-2H3
InChIKeyCGPOGWVAFFARHL-UHFFFAOYSA-N
MW653.76 g/mol
LogP5.87
Rot. Bonds9

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

5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole (PubChem CID 16650201) has the molecular formula C36H35N3O7S and a molecular weight of 653.76 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole
PubChem CID16650201
Molecular FormulaC36H35N3O7S
Molecular Weight653.76 g/mol
Exact Mass653.22
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1OC
InChIInChI=1S/C36H35N3O7S/c1-42-29-15-13-27(23-31(29)43-2)34-37-35(47(40,41)28-14-16-30-32(24-28)45-22-21-44-30)36(46-34)39-19-17-38(18-20-39)33(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23-24,33H,17-22H2,1-2H3
InChIKeyCGPOGWVAFFARHL-UHFFFAOYSA-N
XLogP5.87
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(benzenesulfonyl)-2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-1,3-oxazole
CID 1154497
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-oxazol-5-amine
CID 16650151
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
CID 16649658
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16649988
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methoxyphenyl)-5-(3-methylpiperidin-1-yl)-1,3-oxazole
CID 16650105
2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
CID 16649702
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 16649664
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 16650047
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 16650166
5-(4-benzylpiperidin-1-yl)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
CID 16650058
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole
CID 18826518
2-(2-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazole
CID 16650284

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole (CID 16650201) is 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1OC.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole?
The InChIKey is CGPOGWVAFFARHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O7S/c1-42-29-15-13-27(23-31(29)43-2)34-37-35(47(40,41)28-14-16-30-32(24-28)45-22-21-44-30)36(46-34)39-19-17-38(18-20-39)33(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23-24,33H,17-22H2,1-2H3.
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole?
5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole has a molecular weight of 653.76 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 16650201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).