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

C20H20FN7OS — CID 118979552

IUPAC5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESCc1nc(C)c(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@H]4F)c(C#N)c3)n2)s1
InChIInChI=1S/C20H20FN7OS/c1-11-19(30-12(2)26-11)28-20-25-10-24-18(27-20)13-3-4-16(14(7-13)8-22)29-17-5-6-23-9-15(17)21/h3-4,7,10,15,17,23H,5-6,9H2,1-2H3,(H,24,25,27,28)/t15-,17+/m1/s1
InChIKeyMGKHPKYPMGSQOB-WBVHZDCISA-N
MW425.49 g/mol
LogP3.31
Rot. Bonds5

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

5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 118979552) has the molecular formula C20H20FN7OS and a molecular weight of 425.49 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-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
PubChem CID118979552
Molecular FormulaC20H20FN7OS
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC Name5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESCc1nc(C)c(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@H]4F)c(C#N)c3)n2)s1
InChIInChI=1S/C20H20FN7OS/c1-11-19(30-12(2)26-11)28-20-25-10-24-18(27-20)13-3-4-16(14(7-13)8-22)29-17-5-6-23-9-15(17)21/h3-4,7,10,15,17,23H,5-6,9H2,1-2H3,(H,24,25,27,28)/t15-,17+/m1/s1
InChIKeyMGKHPKYPMGSQOB-WBVHZDCISA-N
XLogP3.31
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile with MolForge

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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-fluoropiperidin-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-fluoropiperidin-4-yl]oxybenzonitrile (CID 118979552) is 5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-4-yl]oxybenzonitrile is Cc1nc(C)c(Nc2ncnc(-c3ccc(O[C@H]4CCNC[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-fluoropiperidin-4-yl]oxybenzonitrile?
The InChIKey is MGKHPKYPMGSQOB-WBVHZDCISA-N. The full InChI is InChI=1S/C20H20FN7OS/c1-11-19(30-12(2)26-11)28-20-25-10-24-18(27-20)13-3-4-16(14(7-13)8-22)29-17-5-6-23-9-15(17)21/h3-4,7,10,15,17,23H,5-6,9H2,1-2H3,(H,24,25,27,28)/t15-,17+/m1/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-fluoropiperidin-4-yl]oxybenzonitrile?
5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).