5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C23H24FN7O3S — CID 118979158

About 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118979158) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
• PubChem CID: 118979158
• Molecular Formula: C23H24FN7O3S
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.16
• IUPAC Name: 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
• SMILES: Cc1nc(C)c(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)s1
• InChI: InChI=1S/C23H24FN7O3S/c1-12-21(35-14(3)28-12)30-23-27-11-26-20(29-23)15-4-5-18(16(8-15)9-25)34-19-6-7-31(10-17(19)24)22(33)13(2)32/h4-5,8,11,13,17,19,32H,6-7,10H2,1-3H3,(H,26,27,29,30)/t13-,17+,19-/m0/s1
• InChIKey: FNVPRBKVDPEQJB-IRWQIABSSA-N
• XLogP: 2.93
• TPSA: 137.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 118979158) is 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is Cc1nc(C)c(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)s1.

What is the InChIKey of 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

The InChIKey is FNVPRBKVDPEQJB-IRWQIABSSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-12-21(35-14(3)28-12)30-23-27-11-26-20(29-23)15-4-5-18(16(8-15)9-25)34-19-6-7-31(10-17(19)24)22(33)13(2)32/h4-5,8,11,13,17,19,32H,6-7,10H2,1-3H3,(H,26,27,29,30)/t13-,17+,19-/m0/s1.

What are the key properties of 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 497.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).