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

C23H29N3O4S — CID 2026926

IUPAC(8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cc(OC)c([C@H]2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1OC
InChIInChI=1S/C23H29N3O4S/c1-28-19-11-21(30-3)20(29-2)9-17(19)16-10-22(27)26-13-25(15-7-5-4-6-8-15)14-31-23(26)18(16)12-24/h9,11,15-16H,4-8,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyCCFJWUSNXZSWKU-MRXNPFEDSA-N
MW443.57 g/mol
LogP4.06
Rot. Bonds5

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

(8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 2026926) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (8R)-3-cyclohexyl-6-oxo-8-(2,4,5-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-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID2026926
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cc(OC)c([C@H]2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1OC
InChIInChI=1S/C23H29N3O4S/c1-28-19-11-21(30-3)20(29-2)9-17(19)16-10-22(27)26-13-25(15-7-5-4-6-8-15)14-31-23(26)18(16)12-24/h9,11,15-16H,4-8,10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyCCFJWUSNXZSWKU-MRXNPFEDSA-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

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Related Compounds

(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
(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
(8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771551
(8R)-3-cyclohexyl-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771440
8-(2,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857766
8-(5-bromo-2-methoxyphenyl)-3-(2-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4891909
(8S)-8-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2035231
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
8-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4859236
(8R)-8-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2028985
(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
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

Frequently Asked Questions

What is the IUPAC name of (8R)-3-cyclohexyl-6-oxo-8-(2,4,5-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-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 2026926) is (8R)-3-cyclohexyl-6-oxo-8-(2,4,5-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-(2,4,5-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-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1cc(OC)c([C@H]2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1OC.
What is the InChIKey of (8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is CCFJWUSNXZSWKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-28-19-11-21(30-3)20(29-2)9-17(19)16-10-22(27)26-13-25(15-7-5-4-6-8-15)14-31-23(26)18(16)12-24/h9,11,15-16H,4-8,10,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of (8R)-3-cyclohexyl-6-oxo-8-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-3-cyclohexyl-6-oxo-8-(2,4,5-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-(2,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 2026926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).