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

C23H29N3O4S — CID 28771523

IUPAC(8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cc([C@H]2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc(OC)c1OC
InChIInChI=1S/C23H29N3O4S/c1-28-19-9-15(10-20(29-2)22(19)30-3)17-11-21(27)26-13-25(16-7-5-4-6-8-16)14-31-23(26)18(17)12-24/h9-10,16-17H,4-8,11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyAYFXAZTVTHTTJV-QGZVFWFLSA-N
MW443.57 g/mol
LogP4.06
Rot. Bonds5

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

(8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28771523) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID28771523
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cc([C@H]2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc(OC)c1OC
InChIInChI=1S/C23H29N3O4S/c1-28-19-9-15(10-20(29-2)22(19)30-3)17-11-21(27)26-13-25(16-7-5-4-6-8-16)14-31-23(26)18(17)12-24/h9-10,16-17H,4-8,11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyAYFXAZTVTHTTJV-QGZVFWFLSA-N
XLogP4.06
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile with MolForge

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Related Compounds

(8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2026926
(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771551
(8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771630
(8R)-8-(4-ethoxy-3-methoxyphenyl)-3-methyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771350
(8R)-3-cyclohexyl-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771440
(8R)-8-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177153
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-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177152
8-(4-hydroxy-3-methoxyphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857776
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)-3,8-bis(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028657
(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

Frequently Asked Questions

What is the IUPAC name of (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 28771523) is (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1cc([C@H]2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc(OC)c1OC.
What is the InChIKey of (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is AYFXAZTVTHTTJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-28-19-9-15(10-20(29-2)22(19)30-3)17-11-21(27)26-13-25(16-7-5-4-6-8-16)14-31-23(26)18(17)12-24/h9-10,16-17H,4-8,11,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 443.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28771523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).