4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C18H16N4O2S3 — CID 46557640

IUPAC4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H16N4O2S3/c23-27(24,16-9-3-7-14-17(16)21-26-20-14)22-10-4-5-12(11-22)18-19-13-6-1-2-8-15(13)25-18/h1-3,6-9,12H,4-5,10-11H2
InChIKeyVQWKZSRUWVCBMG-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.87
Rot. Bonds3

About 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 46557640) has the molecular formula C18H16N4O2S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID46557640
Molecular FormulaC18H16N4O2S3
Molecular Weight416.55 g/mol
Exact Mass416.04
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H16N4O2S3/c23-27(24,16-9-3-7-14-17(16)21-26-20-14)22-10-4-5-12(11-22)18-19-13-6-1-2-8-15(13)25-18/h1-3,6-9,12H,4-5,10-11H2
InChIKeyVQWKZSRUWVCBMG-UHFFFAOYSA-N
XLogP3.87
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 42939516
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 45177143
6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 166195706
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
4-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 122267264
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
CID 40947318

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 46557640) is 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is VQWKZSRUWVCBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S3/c23-27(24,16-9-3-7-14-17(16)21-26-20-14)22-10-4-5-12(11-22)18-19-13-6-1-2-8-15(13)25-18/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 416.55 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 46557640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).