2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

C13H16N2O2S2 — CID 1075675

IUPAC2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIInChI=1S/C13H16N2O2S2/c1-10-14-12-6-5-11(9-13(12)18-10)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyPEWVYMYLKNQTSG-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.78
Rot. Bonds2

About 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 1075675) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
PubChem CID1075675
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIInChI=1S/C13H16N2O2S2/c1-10-14-12-6-5-11(9-13(12)18-10)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyPEWVYMYLKNQTSG-UHFFFAOYSA-N
XLogP2.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (CID 1075675) is 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is Cc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1.
What is the InChIKey of 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The InChIKey is PEWVYMYLKNQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-10-14-12-6-5-11(9-13(12)18-10)19(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 296.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 1075675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).