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

C27H23N3O2S — CID 41177536

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

(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177536) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 41177536
• Molecular Formula: C27H23N3O2S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.15
• IUPAC Name: (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: N#CC1=C2SCN(c3ccccc3)CN2C(=O)C[C@@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C27H23N3O2S/c28-16-25-24(21-11-13-23(14-12-21)32-17-20-7-3-1-4-8-20)15-26(31)30-18-29(19-33-27(25)30)22-9-5-2-6-10-22/h1-14,24H,15,17-19H2/t24-/m1/s1
• InChIKey: KSKNZSGGQPYHKP-XMMPIXPASA-N
• XLogP: 5.49
• TPSA: 56.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41177536) is (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccccc3)CN2C(=O)C[C@@H]1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is KSKNZSGGQPYHKP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23N3O2S/c28-16-25-24(21-11-13-23(14-12-21)32-17-20-7-3-1-4-8-20)15-26(31)30-18-29(19-33-27(25)30)22-9-5-2-6-10-22/h1-14,24H,15,17-19H2/t24-/m1/s1.

What are the key properties of (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

(8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 453.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-6-oxo-3-phenyl-8-(4-phenylmethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).