4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

C24H27N3O6S — CID 53084890

IUPAC4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C)o2)cc1
InChIInChI=1S/C24H27N3O6S/c1-17-21(25-24(33-17)18-3-5-19(30-2)6-4-18)16-26-9-11-27(12-10-26)34(28,29)20-7-8-22-23(15-20)32-14-13-31-22/h3-8,15H,9-14,16H2,1-2H3
InChIKeyTUIWLRCNKRQFDJ-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.94
Rot. Bonds6

About 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 53084890) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID53084890
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C)o2)cc1
InChIInChI=1S/C24H27N3O6S/c1-17-21(25-24(33-17)18-3-5-19(30-2)6-4-18)16-26-9-11-27(12-10-26)34(28,29)20-7-8-22-23(15-20)32-14-13-31-22/h3-8,15H,9-14,16H2,1-2H3
InChIKeyTUIWLRCNKRQFDJ-UHFFFAOYSA-N
XLogP2.94
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53084876
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 16621803
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875
2-(2-methoxyphenyl)-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53053460
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084974
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
4-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053502
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
CID 53078410
4-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53053476

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole (CID 53084890) is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole is COc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C)o2)cc1.
What is the InChIKey of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is TUIWLRCNKRQFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-17-21(25-24(33-17)18-3-5-19(30-2)6-4-18)16-26-9-11-27(12-10-26)34(28,29)20-7-8-22-23(15-20)32-14-13-31-22/h3-8,15H,9-14,16H2,1-2H3.
What are the key properties of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 485.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 53084890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).