[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C18H20N2O6S — CID 8505696

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESC[C@@H]1C[C@H](OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)O1
InChIInChI=1S/C18H20N2O6S/c1-11-10-14(18(22)25-11)26-17(21)12-6-8-20(9-7-12)16-13-4-2-3-5-15(13)27(23,24)19-16/h2-5,11-12,14H,6-10H2,1H3/t11-,14+/m1/s1
InChIKeyITPOQYOGMYDUET-RISCZKNCSA-N
MW392.43 g/mol
LogP1.09
Rot. Bonds2

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 8505696) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID8505696
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESC[C@@H]1C[C@H](OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)O1
InChIInChI=1S/C18H20N2O6S/c1-11-10-14(18(22)25-11)26-17(21)12-6-8-20(9-7-12)16-13-4-2-3-5-15(13)27(23,24)19-16/h2-5,11-12,14H,6-10H2,1H3/t11-,14+/m1/s1
InChIKeyITPOQYOGMYDUET-RISCZKNCSA-N
XLogP1.09
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one
CID 94178004
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 24647834
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
(2-methyl-1,3-thiazol-4-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7683767
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 86976049
(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 43038937
3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 71954237
4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one
CID 154839927
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7428974
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 47005349
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42447697
[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42986921

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 8505696) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is C[C@@H]1C[C@H](OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)O1.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is ITPOQYOGMYDUET-RISCZKNCSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-11-10-14(18(22)25-11)26-17(21)12-6-8-20(9-7-12)16-13-4-2-3-5-15(13)27(23,24)19-16/h2-5,11-12,14H,6-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 8505696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).