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

C21H23N3O5S — CID 53078410

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1
InChIInChI=1S/C21H23N3O5S/c1-15-2-4-18-17(12-15)22-21(29-18)14-23-6-8-24(9-7-23)30(25,26)16-3-5-19-20(13-16)28-11-10-27-19/h2-5,12-13H,6-11,14H2,1H3
InChIKeyDATJEZDKPAZOHI-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.41
Rot. Bonds4

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

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole (PubChem CID 53078410) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
PubChem CID53078410
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1
InChIInChI=1S/C21H23N3O5S/c1-15-2-4-18-17(12-15)22-21(29-18)14-23-6-8-24(9-7-23)30(25,26)16-3-5-19-20(13-16)28-11-10-27-19/h2-5,12-13H,6-11,14H2,1H3
InChIKeyDATJEZDKPAZOHI-UHFFFAOYSA-N
XLogP2.41
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole with MolForge

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Related Compounds

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395814
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53084890
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419118
3-methyl-N-[4-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]butanamide
CID 53078484
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 16553375
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154871
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 60523569
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole (CID 53078410) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole?
The InChIKey is DATJEZDKPAZOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-2-4-18-17(12-15)22-21(29-18)14-23-6-8-24(9-7-23)30(25,26)16-3-5-19-20(13-16)28-11-10-27-19/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole has a molecular weight of 429.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 53078410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).