2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole

C20H20N2O4S2 — CID 651062

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H20N2O4S2/c23-28(24,15-5-6-17-18(13-15)26-12-11-25-17)22-9-7-14(8-10-22)20-21-16-3-1-2-4-19(16)27-20/h1-6,13-14H,7-12H2
InChIKeyGEMOCDSTDIAJGI-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.64
Rot. Bonds3

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole (PubChem CID 651062) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole
PubChem CID651062
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H20N2O4S2/c23-28(24,15-5-6-17-18(13-15)26-12-11-25-17)22-9-7-14(8-10-22)20-21-16-3-1-2-4-19(16)27-20/h1-6,13-14H,7-12H2
InChIKeyGEMOCDSTDIAJGI-UHFFFAOYSA-N
XLogP3.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole (CID 651062) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is GEMOCDSTDIAJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-28(24,15-5-6-17-18(13-15)26-12-11-25-17)22-9-7-14(8-10-22)20-21-16-3-1-2-4-19(16)27-20/h1-6,13-14H,7-12H2.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 416.52 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 651062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).