1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate

C20H20N2O4S2 — CID 40618126

IUPAC1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-20(26-14-19-21-16-10-4-5-12-18(16)27-19)17-11-6-7-13-22(17)28(24,25)15-8-2-1-3-9-15/h1-5,8-10,12,17H,6-7,11,13-14H2/t17-/m1/s1
InChIKeyAXWCNYLYGJZPMA-QGZVFWFLSA-N
MW416.52 g/mol
LogP3.58
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate

1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 40618126) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID40618126
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-20(26-14-19-21-16-10-4-5-12-18(16)27-19)17-11-6-7-13-22(17)28(24,25)15-8-2-1-3-9-15/h1-5,8-10,12,17H,6-7,11,13-14H2/t17-/m1/s1
InChIKeyAXWCNYLYGJZPMA-QGZVFWFLSA-N
XLogP3.58
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43026030
1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55508234
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008
[1-(benzenesulfonyl)piperidin-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 46698817
1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
CID 5145083
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate (CID 40618126) is 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate is O=C(OCc1nc2ccccc2s1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is AXWCNYLYGJZPMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-20(26-14-19-21-16-10-4-5-12-18(16)27-19)17-11-6-7-13-22(17)28(24,25)15-8-2-1-3-9-15/h1-5,8-10,12,17H,6-7,11,13-14H2/t17-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 40618126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).