4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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

C22H26FN7O2S — CID 167368932

IUPAC4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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](F)[C@@]2(C)C[C@]1(C)CN2C
InChIInChI=1S/C22H26FN7O2S/c1-21-9-22(2,29(4)10-21)15(23)16(21)30(5)20-27-26-18(33-20)13-7-6-12(8-14(13)31)17-24-11-28(3)19(32)25-17/h6-8,11,15-16,31H,9-10H2,1-5H3/t15-,16+,21-,22-/m1/s1
InChIKeyKVMRAVJOLIUFRL-FHTPNYMGSA-N
MW471.56 g/mol
LogP2.32
Rot. Bonds4

About 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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,6R)-6-fluoro-1,2,4-trimethyl-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 167368932) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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,6R)-6-fluoro-1,2,4-trimethyl-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 CID167368932
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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](F)[C@@]2(C)C[C@]1(C)CN2C
InChIInChI=1S/C22H26FN7O2S/c1-21-9-22(2,29(4)10-21)15(23)16(21)30(5)20-27-26-18(33-20)13-7-6-12(8-14(13)31)17-24-11-28(3)19(32)25-17/h6-8,11,15-16,31H,9-10H2,1-5H3/t15-,16+,21-,22-/m1/s1
InChIKeyKVMRAVJOLIUFRL-FHTPNYMGSA-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,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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,6R)-6-fluoro-1,2,4-trimethyl-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 167368932) is 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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,6R)-6-fluoro-1,2,4-trimethyl-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,6R)-6-fluoro-1,2,4-trimethyl-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](F)[C@@]2(C)C[C@]1(C)CN2C.
What is the InChIKey of 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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 KVMRAVJOLIUFRL-FHTPNYMGSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-21-9-22(2,29(4)10-21)15(23)16(21)30(5)20-27-26-18(33-20)13-7-6-12(8-14(13)31)17-24-11-28(3)19(32)25-17/h6-8,11,15-16,31H,9-10H2,1-5H3/t15-,16+,21-,22-/m1/s1.
What are the key properties of 4-[4-[5-[[(1R,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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,6R)-6-fluoro-1,2,4-trimethyl-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 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,4R,5R,6R)-6-fluoro-1,2,4-trimethyl-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 167368932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).