2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole

C22H21N3O2S2 — CID 42939516

IUPAC2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
SMILESCc1cnc2c(S(=O)(=O)N3CCCC(c4nc5ccccc5s4)C3)cccc2c1
InChIInChI=1S/C22H21N3O2S2/c1-15-12-16-6-4-10-20(21(16)23-13-15)29(26,27)25-11-5-7-17(14-25)22-24-18-8-2-3-9-19(18)28-22/h2-4,6,8-10,12-13,17H,5,7,11,14H2,1H3
InChIKeyCWUZAROFWGOVQK-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.72
Rot. Bonds3

About 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole

2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole (PubChem CID 42939516) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
PubChem CID42939516
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
SMILESCc1cnc2c(S(=O)(=O)N3CCCC(c4nc5ccccc5s4)C3)cccc2c1
InChIInChI=1S/C22H21N3O2S2/c1-15-12-16-6-4-10-20(21(16)23-13-15)29(26,27)25-11-5-7-17(14-25)22-24-18-8-2-3-9-19(18)28-22/h2-4,6,8-10,12-13,17H,5,7,11,14H2,1H3
InChIKeyCWUZAROFWGOVQK-UHFFFAOYSA-N
XLogP4.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole (CID 42939516) is 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole is Cc1cnc2c(S(=O)(=O)N3CCCC(c4nc5ccccc5s4)C3)cccc2c1.
What is the InChIKey of 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
The InChIKey is CWUZAROFWGOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-15-12-16-6-4-10-20(21(16)23-13-15)29(26,27)25-11-5-7-17(14-25)22-24-18-8-2-3-9-19(18)28-22/h2-4,6,8-10,12-13,17H,5,7,11,14H2,1H3.
What are the key properties of 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole has a molecular weight of 423.56 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 42939516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).