(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C21H19N3O4S — CID 8646436

IUPAC(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESN#Cc1cccc(COC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1
InChIInChI=1S/C21H19N3O4S/c22-12-15-5-3-6-16(11-15)14-28-21(25)17-7-4-10-24(13-17)20-18-8-1-2-9-19(18)29(26,27)23-20/h1-3,5-6,8-9,11,17H,4,7,10,13-14H2/t17-/m1/s1
InChIKeyWDMITKCFXBCVFP-QGZVFWFLSA-N
MW409.47 g/mol
LogP2.46
Rot. Bonds3

About (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646436) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID8646436
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESN#Cc1cccc(COC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1
InChIInChI=1S/C21H19N3O4S/c22-12-15-5-3-6-16(11-15)14-28-21(25)17-7-4-10-24(13-17)20-18-8-1-2-9-19(18)29(26,27)23-20/h1-3,5-6,8-9,11,17H,4,7,10,13-14H2/t17-/m1/s1
InChIKeyWDMITKCFXBCVFP-QGZVFWFLSA-N
XLogP2.46
TPSA99.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
(2,5-dimethylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610148
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55903103
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646479
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 39968857
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646436) is (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is N#Cc1cccc(COC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1.
What is the InChIKey of (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is WDMITKCFXBCVFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19N3O4S/c22-12-15-5-3-6-16(11-15)14-28-21(25)17-7-4-10-24(13-17)20-18-8-1-2-9-19(18)29(26,27)23-20/h1-3,5-6,8-9,11,17H,4,7,10,13-14H2/t17-/m1/s1.
What are the key properties of (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).