5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

C24H27N7OS — CID 167306352

About 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 167306352) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
• PubChem CID: 167306352
• Molecular Formula: C24H27N7OS
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.20
• IUPAC Name: 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
• SMILES: CN(c1cnc(-c2ccc(-c3cnc(C#N)s3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
• InChI: InChI=1S/C24H27N7OS/c1-23-7-4-8-24(2,30-23)11-16(10-23)31(3)20-14-27-22(29-28-20)17-6-5-15(9-18(17)32)19-13-26-21(12-25)33-19/h5-6,9,13-14,16,30,32H,4,7-8,10-11H2,1-3H3/t16?,23-,24+
• InChIKey: NGWCMRBERPCHGU-OOAWLCDSSA-N
• XLogP: 4.13
• TPSA: 110.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

The IUPAC name of 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 167306352) is 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

What is the SMILES notation for 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

The canonical SMILES for 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is CN(c1cnc(-c2ccc(-c3cnc(C#N)s3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2.

What is the InChIKey of 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

The InChIKey is NGWCMRBERPCHGU-OOAWLCDSSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-23-7-4-8-24(2,30-23)11-16(10-23)31(3)20-14-27-22(29-28-20)17-6-5-15(9-18(17)32)19-13-26-21(12-25)33-19/h5-6,9,13-14,16,30,32H,4,7-8,10-11H2,1-3H3/t16?,23-,24+.

What are the key properties of 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?

5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 461.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 167306352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).