2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile

C21H20FN7O3S — CID 118979422

IUPAC2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@@H]3F)c(C#N)c2)n1
InChIInChI=1S/C21H20FN7O3S/c1-12-20(33-11-26-12)28-21-25-10-24-19(27-21)13-2-3-16(14(6-13)7-23)32-17-4-5-29(8-15(17)22)18(31)9-30/h2-3,6,10-11,15,17,30H,4-5,8-9H2,1H3,(H,24,25,27,28)/t15-,17-/m0/s1
InChIKeyDBRHWHXJDUTFKP-RDJZCZTQSA-N
MW469.50 g/mol
LogP2.23
Rot. Bonds6

About 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979422) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979422
Molecular FormulaC21H20FN7O3S
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Name2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@@H]3F)c(C#N)c2)n1
InChIInChI=1S/C21H20FN7O3S/c1-12-20(33-11-26-12)28-21-25-10-24-19(27-21)13-2-3-16(14(6-13)7-23)32-17-4-5-29(8-15(17)22)18(31)9-30/h2-3,6,10-11,15,17,30H,4-5,8-9H2,1H3,(H,24,25,27,28)/t15-,17-/m0/s1
InChIKeyDBRHWHXJDUTFKP-RDJZCZTQSA-N
XLogP2.23
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979422) is 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is Cc1ncsc1Nc1ncnc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@@H]3F)c(C#N)c2)n1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is DBRHWHXJDUTFKP-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-12-20(33-11-26-12)28-21-25-10-24-19(27-21)13-2-3-16(14(6-13)7-23)32-17-4-5-29(8-15(17)22)18(31)9-30/h2-3,6,10-11,15,17,30H,4-5,8-9H2,1H3,(H,24,25,27,28)/t15-,17-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 469.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[(4-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).