8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C24H25N3O2S — CID 23604584

IUPAC8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(C2CC(=O)N3CN(CCc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C24H25N3O2S/c1-2-29-20-10-8-19(9-11-20)21-14-23(28)27-16-26(17-30-24(27)22(21)15-25)13-12-18-6-4-3-5-7-18/h3-11,21H,2,12-14,16-17H2,1H3
InChIKeyGDCSISJTWSOCDM-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.34
Rot. Bonds6

About 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 23604584) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID23604584
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(C2CC(=O)N3CN(CCc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C24H25N3O2S/c1-2-29-20-10-8-19(9-11-20)21-14-23(28)27-16-26(17-30-24(27)22(21)15-25)13-12-18-6-4-3-5-7-18/h3-11,21H,2,12-14,16-17H2,1H3
InChIKeyGDCSISJTWSOCDM-UHFFFAOYSA-N
XLogP4.34
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 23604584) is 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc(C2CC(=O)N3CN(CCc4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is GDCSISJTWSOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-2-29-20-10-8-19(9-11-20)21-14-23(28)27-16-26(17-30-24(27)22(21)15-25)13-12-18-6-4-3-5-7-18/h3-11,21H,2,12-14,16-17H2,1H3.
What are the key properties of 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 419.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyphenyl)-6-oxo-3-(2-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 23604584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).