3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one

C20H22N2O3S2 — CID 100741913

IUPAC3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)C1
InChIInChI=1S/C20H22N2O3S2/c1-15-6-5-11-21(13-15)27(24,25)17-9-10-18-19(12-17)26-20(23)22(18)14-16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m0/s1
InChIKeyTXHSBKUZWXDGQA-HNNXBMFYSA-N
MW402.54 g/mol
LogP3.53
Rot. Bonds4

About 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one

3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one (PubChem CID 100741913) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
PubChem CID100741913
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)C1
InChIInChI=1S/C20H22N2O3S2/c1-15-6-5-11-21(13-15)27(24,25)17-9-10-18-19(12-17)26-20(23)22(18)14-16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m0/s1
InChIKeyTXHSBKUZWXDGQA-HNNXBMFYSA-N
XLogP3.53
TPSA59.38 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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100742609
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753339
3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753232
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 125059084

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one (CID 100741913) is 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one is C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The InChIKey is TXHSBKUZWXDGQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-15-6-5-11-21(13-15)27(24,25)17-9-10-18-19(12-17)26-20(23)22(18)14-16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one has a molecular weight of 402.54 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 100741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).