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

C17H22N4O5S — CID 110395814

IUPAC2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1
InChIInChI=1S/C17H22N4O5S/c1-13-18-19-17(26-13)4-5-20-6-8-21(9-7-20)27(22,23)14-2-3-15-16(12-14)25-11-10-24-15/h2-3,12H,4-11H2,1H3
InChIKeyYTKPKNQTYMTUAH-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.70
Rot. Bonds5

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

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 110395814) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID110395814
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1
InChIInChI=1S/C17H22N4O5S/c1-13-18-19-17(26-13)4-5-20-6-8-21(9-7-20)27(22,23)14-2-3-15-16(12-14)25-11-10-24-15/h2-3,12H,4-11H2,1H3
InChIKeyYTKPKNQTYMTUAH-UHFFFAOYSA-N
XLogP0.70
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395798
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419118
5-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 110395835
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875
[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 110658417
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
CID 53078410
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine
CID 90561902
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole (CID 110395814) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CCN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1.
What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is YTKPKNQTYMTUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-13-18-19-17(26-13)4-5-20-6-8-21(9-7-20)27(22,23)14-2-3-15-16(12-14)25-11-10-24-15/h2-3,12H,4-11H2,1H3.
What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole?
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 394.45 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 110395814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).