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

C24H25N3OS — CID 28771630

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

(8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 28771630) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 28771630
• Molecular Formula: C24H25N3OS
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.17
• IUPAC Name: (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: N#CC1=C2SCN(C3CCCCC3)CN2C(=O)C[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C24H25N3OS/c25-14-22-21(20-12-6-8-17-7-4-5-11-19(17)20)13-23(28)27-15-26(16-29-24(22)27)18-9-2-1-3-10-18/h4-8,11-12,18,21H,1-3,9-10,13,15-16H2/t21-/m0/s1
• InChIKey: XUKJSFXFBMNCPA-NRFANRHFSA-N
• XLogP: 5.19
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of (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) is (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(C3CCCCC3)CN2C(=O)C[C@H]1c1cccc2ccccc12.

What is the InChIKey of (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is XUKJSFXFBMNCPA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3OS/c25-14-22-21(20-12-6-8-17-7-4-5-11-19(17)20)13-23(28)27-15-26(16-29-24(22)27)18-9-2-1-3-10-18/h4-8,11-12,18,21H,1-3,9-10,13,15-16H2/t21-/m0/s1.

What are the key properties of (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

(8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-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 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-cyclohexyl-8-naphthalen-1-yl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 28771630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).