(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C21H22N2O4S — CID 8646419

IUPAC(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCc1ccccc1COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H22N2O4S/c1-15-7-2-3-8-17(15)14-27-21(24)16-9-6-12-23(13-16)20-18-10-4-5-11-19(18)28(25,26)22-20/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m0/s1
InChIKeyPJZBNWRAVIJSDS-INIZCTEOSA-N
MW398.48 g/mol
LogP2.90
Rot. Bonds3

About (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646419) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID8646419
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCc1ccccc1COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H22N2O4S/c1-15-7-2-3-8-17(15)14-27-21(24)16-9-6-12-23(13-16)20-18-10-4-5-11-19(18)28(25,26)22-20/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m0/s1
InChIKeyPJZBNWRAVIJSDS-INIZCTEOSA-N
XLogP2.90
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610148
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
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
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
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646479
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503
(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646436
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646419) is (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is Cc1ccccc1COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is PJZBNWRAVIJSDS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-7-2-3-8-17(15)14-27-21(24)16-9-6-12-23(13-16)20-18-10-4-5-11-19(18)28(25,26)22-20/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3/t16-/m0/s1.
What are the key properties of (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).