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

C23H23N3O3S — CID 3160854

IUPAC3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C23H23N3O3S/c1-3-29-18-9-7-17(8-10-18)25-14-26-22(27)12-20(21(13-24)23(26)30-15-25)16-5-4-6-19(11-16)28-2/h4-11,20H,3,12,14-15H2,1-2H3
InChIKeyVHPWTDMOZUVRCA-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.31
Rot. Bonds5

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

3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 3160854) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID3160854
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C23H23N3O3S/c1-3-29-18-9-7-17(8-10-18)25-14-26-22(27)12-20(21(13-24)23(26)30-15-25)16-5-4-6-19(11-16)28-2/h4-11,20H,3,12,14-15H2,1-2H3
InChIKeyVHPWTDMOZUVRCA-UHFFFAOYSA-N
XLogP4.31
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41057163
(8S)-3-(4-ethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 40642739
(8R)-3-(4-bromophenyl)-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177179
(8R)-3-(3-chloro-4-methylphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177329
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
(8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177517
6-oxo-3-phenyl-8-(3-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858009
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177270
3-(4-chlorophenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889329
3-(4-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160901
3-(4-chlorophenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4890949
(8S)-8-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177152

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 3160854) is 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is VHPWTDMOZUVRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-29-18-9-7-17(8-10-18)25-14-26-22(27)12-20(21(13-24)23(26)30-15-25)16-5-4-6-19(11-16)28-2/h4-11,20H,3,12,14-15H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 421.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 3160854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).