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

C24H25N3O3S — CID 41057163

IUPAC(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@H]2CC(=O)N3CN(c4ccc(OCC)cc4)CSC3=C2C#N)cc1
InChIInChI=1S/C24H25N3O3S/c1-3-29-19-9-5-17(6-10-19)21-13-23(28)27-15-26(16-31-24(27)22(21)14-25)18-7-11-20(12-8-18)30-4-2/h5-12,21H,3-4,13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyKSCLAXNEGOXYNB-OAQYLSRUSA-N
MW435.55 g/mol
LogP4.70
Rot. Bonds6

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

(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41057163) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID41057163
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc([C@H]2CC(=O)N3CN(c4ccc(OCC)cc4)CSC3=C2C#N)cc1
InChIInChI=1S/C24H25N3O3S/c1-3-29-19-9-5-17(6-10-19)21-13-23(28)27-15-26(16-31-24(27)22(21)14-25)18-7-11-20(12-8-18)30-4-2/h5-12,21H,3-4,13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyKSCLAXNEGOXYNB-OAQYLSRUSA-N
XLogP4.70
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.70
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

(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
(8S)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
3-(4-ethoxyphenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160854
(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
(8S)-8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28868992
8-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604583
(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177536
3-(4-chlorophenyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889329
(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177161
3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857731
3-(4-methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160901

Frequently Asked Questions

What is the IUPAC name of (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41057163) is (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc([C@H]2CC(=O)N3CN(c4ccc(OCC)cc4)CSC3=C2C#N)cc1.
What is the InChIKey of (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is KSCLAXNEGOXYNB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-29-19-9-5-17(6-10-19)21-13-23(28)27-15-26(16-31-24(27)22(21)14-25)18-7-11-20(12-8-18)30-4-2/h5-12,21H,3-4,13,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3,8-bis(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41057163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).