4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C22H26FN7O2S — CID 167368933

IUPAC4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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]1C2CC[C@](C)([C@H]1F)N(C)C2
InChIInChI=1S/C22H26FN7O2S/c1-22-8-7-13(10-29(22)3)16(17(22)23)30(4)21-27-26-19(33-21)14-6-5-12(9-15(14)31)18-24-11-28(2)20(32)25-18/h5-6,9,11,13,16-17,31H,7-8,10H2,1-4H3/t13?,16-,17+,22-/m1/s1
InChIKeyPGCZKUDYQOBMPN-YVAUQROOSA-N
MW471.56 g/mol
LogP2.32
Rot. Bonds4

About 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167368933) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167368933
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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]1C2CC[C@](C)([C@H]1F)N(C)C2
InChIInChI=1S/C22H26FN7O2S/c1-22-8-7-13(10-29(22)3)16(17(22)23)30(4)21-27-26-19(33-21)14-6-5-12(9-15(14)31)18-24-11-28(2)20(32)25-18/h5-6,9,11,13,16-17,31H,7-8,10H2,1-4H3/t13?,16-,17+,22-/m1/s1
InChIKeyPGCZKUDYQOBMPN-YVAUQROOSA-N
XLogP2.32
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167368933) is 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-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]1C2CC[C@](C)([C@H]1F)N(C)C2.
What is the InChIKey of 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is PGCZKUDYQOBMPN-YVAUQROOSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-22-8-7-13(10-29(22)3)16(17(22)23)30(4)21-27-26-19(33-21)14-6-5-12(9-15(14)31)18-24-11-28(2)20(32)25-18/h5-6,9,11,13,16-17,31H,7-8,10H2,1-4H3/t13?,16-,17+,22-/m1/s1.
What are the key properties of 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 471.56 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(1R,5R,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167368933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).