2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole

C20H22N2O3S2 — CID 8800412

IUPAC2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H22N2O3S2/c1-14-9-10-17(25-2)19(12-14)27(23,24)22-11-5-6-15(13-22)20-21-16-7-3-4-8-18(16)26-20/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3/t15-/m1/s1
InChIKeyAYQQHPDZZRDDDU-OAHLLOKOSA-N
MW402.54 g/mol
LogP4.18
Rot. Bonds4

About 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole

2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole (PubChem CID 8800412) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
PubChem CID8800412
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H22N2O3S2/c1-14-9-10-17(25-2)19(12-14)27(23,24)22-11-5-6-15(13-22)20-21-16-7-3-4-8-18(16)26-20/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3/t15-/m1/s1
InChIKeyAYQQHPDZZRDDDU-OAHLLOKOSA-N
XLogP4.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 42939516
4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 46557640
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 166195706
1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703855
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazol-2-amine
CID 32678454

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole (CID 8800412) is 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
The InChIKey is AYQQHPDZZRDDDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-14-9-10-17(25-2)19(12-14)27(23,24)22-11-5-6-15(13-22)20-21-16-7-3-4-8-18(16)26-20/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole?
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole has a molecular weight of 402.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 8800412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).