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

C24H25N3OS — CID 20857887

IUPAC3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1cccc(N2CSC3=C(C#N)C(c4ccc(C(C)C)cc4)CC(=O)N3C2)c1
InChIInChI=1S/C24H25N3OS/c1-16(2)18-7-9-19(10-8-18)21-12-23(28)27-14-26(15-29-24(27)22(21)13-25)20-6-4-5-17(3)11-20/h4-11,16,21H,12,14-15H2,1-3H3
InChIKeyCOJKMFQBLJHLOD-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.34
Rot. Bonds3

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

3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857887) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857887
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1cccc(N2CSC3=C(C#N)C(c4ccc(C(C)C)cc4)CC(=O)N3C2)c1
InChIInChI=1S/C24H25N3OS/c1-16(2)18-7-9-19(10-8-18)21-12-23(28)27-14-26(15-29-24(27)22(21)13-25)20-6-4-5-17(3)11-20/h4-11,16,21H,12,14-15H2,1-3H3
InChIKeyCOJKMFQBLJHLOD-UHFFFAOYSA-N
XLogP5.34
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 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) is 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1cccc(N2CSC3=C(C#N)C(c4ccc(C(C)C)cc4)CC(=O)N3C2)c1.
What is the InChIKey of 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is COJKMFQBLJHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-16(2)18-7-9-19(10-8-18)21-12-23(28)27-14-26(15-29-24(27)22(21)13-25)20-6-4-5-17(3)11-20/h4-11,16,21H,12,14-15H2,1-3H3.
What are the key properties of 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 403.55 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).