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

C23H23N3OS — CID 28869049

IUPAC(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc([C@H]2CC(=O)N3CN([C@@H](C)c4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3OS/c1-16-8-10-19(11-9-16)20-12-22(27)26-14-25(15-28-23(26)21(20)13-24)17(2)18-6-4-3-5-7-18/h3-11,17,20H,12,14-15H2,1-2H3/t17-,20+/m0/s1
InChIKeyHHDBAMGZJYSNFS-FXAWDEMLSA-N
MW389.52 g/mol
LogP4.77
Rot. Bonds3

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

(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28869049) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28869049
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc([C@H]2CC(=O)N3CN([C@@H](C)c4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3OS/c1-16-8-10-19(11-9-16)20-12-22(27)26-14-25(15-28-23(26)21(20)13-24)17(2)18-6-4-3-5-7-18/h3-11,17,20H,12,14-15H2,1-2H3/t17-,20+/m0/s1
InChIKeyHHDBAMGZJYSNFS-FXAWDEMLSA-N
XLogP4.77
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-chlorophenyl)-6-oxo-3-(1-phenylethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604565
(8S)-6-oxo-3-[(1S)-1-phenylethyl]-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28869015
3-(2-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857886
3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857887
3-(2-ethoxyphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857888
3-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604548
(8S)-8-(4-methylphenyl)-6-oxo-3-(pyridin-3-ylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28868977
(8R)-3-benzyl-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771294
(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
8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857744
3-(2,4-dimethoxyphenyl)-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4890540
(8S)-8-(4-chlorophenyl)-6-oxo-3-(3-phenylpropyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28869075

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28869049) is (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccc([C@H]2CC(=O)N3CN([C@@H](C)c4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is HHDBAMGZJYSNFS-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-16-8-10-19(11-9-16)20-12-22(27)26-14-25(15-28-23(26)21(20)13-24)17(2)18-6-4-3-5-7-18/h3-11,17,20H,12,14-15H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-methylphenyl)-6-oxo-3-[(1S)-1-phenylethyl]-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28869049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).