2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole

C14H18N2O2S2 — CID 1429988

IUPAC2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole
SMILESCCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C14H18N2O2S2/c1-2-20(17,18)16-9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3
InChIKeyCMCSEDFOVFRIHE-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.83
Rot. Bonds3

About 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole

2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 1429988) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID1429988
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole
SMILESCCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C14H18N2O2S2/c1-2-20(17,18)16-9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3
InChIKeyCMCSEDFOVFRIHE-UHFFFAOYSA-N
XLogP2.83
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole (CID 1429988) is 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole is CCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is CMCSEDFOVFRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-2-20(17,18)16-9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)19-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole?
2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 310.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 1429988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).