4-[4-[5-[[(1R,4R,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 167369207

IUPAC4-[4-[5-[[(1R,4R,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]1[C@H]2CN[C@H](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-/m1/s1
InChIKeyJSSNPQDYEOPXFU-WAZAZEMKSA-N
MW429.48 g/mol
LogP1.20
Rot. Bonds4

About 4-[4-[5-[[(1R,4R,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-[[(1R,4R,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 167369207) has the molecular formula C19H20FN7O2S and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,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-[[(1R,4R,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 CID167369207
Molecular FormulaC19H20FN7O2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name4-[4-[5-[[(1R,4R,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]1[C@H]2CN[C@H](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-/m1/s1
InChIKeyJSSNPQDYEOPXFU-WAZAZEMKSA-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-[[(1R,4R,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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Related Compounds

CID 136611496
CID 136611496
CID 155274950
CID 155274950
CID 164975095
CID 164975095
CID 167368743
CID 167368743
CID 167368744
CID 167368744
CID 167368751
CID 167368751
CID 167368765
CID 167368765
CID 167368808
CID 167368808
CID 167368814
CID 167368814
CID 167368832
CID 167368832
CID 167368882
CID 167368882
CID 167368887
CID 167368887

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(1R,4R,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-[[(1R,4R,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 167369207) is 4-[4-[5-[[(1R,4R,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-[[(1R,4R,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-[[(1R,4R,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]1[C@H]2CN[C@H](C2)[C@@H]1F.
What is the InChIKey of 4-[4-[5-[[(1R,4R,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-WAZAZEMKSA-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-/m1/s1.
What are the key properties of 4-[4-[5-[[(1R,4R,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-[[(1R,4R,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-[[(1R,4R,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 167369207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).