2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole

C20H22N2O2S2 — CID 18270059

IUPAC2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O2S2/c1-14-10-11-15(2)19(13-14)26(23,24)22-12-6-5-8-17(22)20-21-16-7-3-4-9-18(16)25-20/h3-4,7,9-11,13,17H,5-6,8,12H2,1-2H3
InChIKeyNLEKQTLCBKAYCR-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.83
Rot. Bonds3

About 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole

2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 18270059) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
PubChem CID18270059
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H22N2O2S2/c1-14-10-11-15(2)19(13-14)26(23,24)22-12-6-5-8-17(22)20-21-16-7-3-4-9-18(16)25-20/h3-4,7,9-11,13,17H,5-6,8,12H2,1-2H3
InChIKeyNLEKQTLCBKAYCR-UHFFFAOYSA-N
XLogP4.83
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 24511540
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55329074
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole (CID 18270059) is 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole is Cc1ccc(C)c(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
The InChIKey is NLEKQTLCBKAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14-10-11-15(2)19(13-14)26(23,24)22-12-6-5-8-17(22)20-21-16-7-3-4-9-18(16)25-20/h3-4,7,9-11,13,17H,5-6,8,12H2,1-2H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole?
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 386.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 18270059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).