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

C26H23N3O2S — CID 41177534

IUPAC(8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc2ccccc2c1[C@@H]1CC(=O)N2CN(c3cccc(C)c3)CSC2=C1C#N
InChIInChI=1S/C26H23N3O2S/c1-17-6-5-8-19(12-17)28-15-29-24(30)13-21(22(14-27)26(29)32-16-28)25-20-9-4-3-7-18(20)10-11-23(25)31-2/h3-12,21H,13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyOUMIJLHBKAVRCQ-OAQYLSRUSA-N
MW441.56 g/mol
LogP5.38
Rot. Bonds3

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

(8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177534) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID41177534
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name(8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc2ccccc2c1[C@@H]1CC(=O)N2CN(c3cccc(C)c3)CSC2=C1C#N
InChIInChI=1S/C26H23N3O2S/c1-17-6-5-8-19(12-17)28-15-29-24(30)13-21(22(14-27)26(29)32-16-28)25-20-9-4-3-7-18(20)10-11-23(25)31-2/h3-12,21H,13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyOUMIJLHBKAVRCQ-OAQYLSRUSA-N
XLogP5.38
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2-methoxynaphthalen-1-yl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4971490
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-(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
(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
(8S)-3-(3,4-dimethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486187
3-(3-chlorophenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4886639
(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-(3,4-dimethoxyphenyl)-3-(2-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177153
(8S)-3-(3-chloro-4-methylphenyl)-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177336
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
(8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486185

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41177534) is (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc2ccccc2c1[C@@H]1CC(=O)N2CN(c3cccc(C)c3)CSC2=C1C#N.
What is the InChIKey of (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is OUMIJLHBKAVRCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-17-6-5-8-19(12-17)28-15-29-24(30)13-21(22(14-27)26(29)32-16-28)25-20-9-4-3-7-18(20)10-11-23(25)31-2/h3-12,21H,13,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).