3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C22H22N2O4S — CID 71954237

IUPAC3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(OCC=Cc1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C22H22N2O4S/c25-22(28-16-6-9-17-7-2-1-3-8-17)18-12-14-24(15-13-18)21-19-10-4-5-11-20(19)29(26,27)23-21/h1-11,18H,12-16H2
InChIKeyOFLWYFRQBJQJGW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.10
Rot. Bonds4

About 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 71954237) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID71954237
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(OCC=Cc1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C22H22N2O4S/c25-22(28-16-6-9-17-7-2-1-3-8-17)18-12-14-24(15-13-18)21-19-10-4-5-11-20(19)29(26,27)23-21/h1-11,18H,12-16H2
InChIKeyOFLWYFRQBJQJGW-UHFFFAOYSA-N
XLogP3.10
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 71954237) is 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is O=C(OCC=Cc1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is OFLWYFRQBJQJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-22(28-16-6-9-17-7-2-1-3-8-17)18-12-14-24(15-13-18)21-19-10-4-5-11-20(19)29(26,27)23-21/h1-11,18H,12-16H2.
What are the key properties of 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 71954237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).