4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C19H20FN7O2S — CID 167369182

IUPAC4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CNC(C2)[C@@H]1F
InChIInChI=1S/C19H20FN7O2S/c1-26-8-22-16(23-18(26)29)9-3-4-11(13(28)6-9)17-24-25-19(30-17)27(2)15-10-5-12(14(15)20)21-7-10/h3-4,6,8,10,12,14-15,21,28H,5,7H2,1-2H3/t10?,12?,14-,15+/m0/s1
InChIKeyJSSNPQDYEOPXFU-TVSZOZCSSA-N
MW429.48 g/mol
LogP1.20
Rot. Bonds4

About 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167369182) has the molecular formula C19H20FN7O2S and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167369182
Molecular FormulaC19H20FN7O2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CNC(C2)[C@@H]1F
InChIInChI=1S/C19H20FN7O2S/c1-26-8-22-16(23-18(26)29)9-3-4-11(13(28)6-9)17-24-25-19(30-17)27(2)15-10-5-12(14(15)20)21-7-10/h3-4,6,8,10,12,14-15,21,28H,5,7H2,1-2H3/t10?,12?,14-,15+/m0/s1
InChIKeyJSSNPQDYEOPXFU-TVSZOZCSSA-N
XLogP1.20
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167369182) is 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN(c1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1)[C@@H]1C2CNC(C2)[C@@H]1F.
What is the InChIKey of 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is JSSNPQDYEOPXFU-TVSZOZCSSA-N. The full InChI is InChI=1S/C19H20FN7O2S/c1-26-8-22-16(23-18(26)29)9-3-4-11(13(28)6-9)17-24-25-19(30-17)27(2)15-10-5-12(14(15)20)21-7-10/h3-4,6,8,10,12,14-15,21,28H,5,7H2,1-2H3/t10?,12?,14-,15+/m0/s1.
What are the key properties of 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 429.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(5R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167369182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).