6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide

C26H26N2O2S — CID 15710746

IUPAC6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2N1CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C26H26N2O2S/c29-31(30)26-14-7-5-12-24(26)23-11-4-6-13-25(23)28(31)18-8-17-27-19-15-22(16-20-27)21-9-2-1-3-10-21/h1-7,9-15H,8,16-20H2
InChIKeyCUSNRDWDRXFUFH-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.04
Rot. Bonds5

About 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide

6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide (PubChem CID 15710746) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide
PubChem CID15710746
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2N1CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C26H26N2O2S/c29-31(30)26-14-7-5-12-24(26)23-11-4-6-13-25(23)28(31)18-8-17-27-19-15-22(16-20-27)21-9-2-1-3-10-21/h1-7,9-15H,8,16-20H2
InChIKeyCUSNRDWDRXFUFH-UHFFFAOYSA-N
XLogP5.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
The IUPAC name of 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide (CID 15710746) is 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide.
What is the SMILES notation for 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
The canonical SMILES for 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccccc2N1CCCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
The InChIKey is CUSNRDWDRXFUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-31(30)26-14-7-5-12-24(26)23-11-4-6-13-25(23)28(31)18-8-17-27-19-15-22(16-20-27)21-9-2-1-3-10-21/h1-7,9-15H,8,16-20H2.
What are the key properties of 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide?
6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide has a molecular weight of 430.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]benzo[c][1,2]benzothiazine 5,5-dioxide is sourced from PubChem (CID 15710746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).