2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol

C20H23FN6OS — CID 154676216

IUPAC2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2ccc(-c3cn[nH]c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C
InChIInChI=1S/C20H23FN6OS/c1-26-13-4-6-15(26)18(21)16(8-13)27(2)20-25-24-19(29-20)14-5-3-11(7-17(14)28)12-9-22-23-10-12/h3,5,7,9-10,13,15-16,18,28H,4,6,8H2,1-2H3,(H,22,23)/t13-,15+,16-,18+/m1/s1
InChIKeyOSPJFTSAISGPJT-VUNQQRPYSA-N
MW414.51 g/mol
LogP3.31
Rot. Bonds4

About 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 154676216) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID154676216
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2ccc(-c3cn[nH]c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C
InChIInChI=1S/C20H23FN6OS/c1-26-13-4-6-15(26)18(21)16(8-13)27(2)20-25-24-19(29-20)14-5-3-11(7-17(14)28)12-9-22-23-10-12/h3,5,7,9-10,13,15-16,18,28H,4,6,8H2,1-2H3,(H,22,23)/t13-,15+,16-,18+/m1/s1
InChIKeyOSPJFTSAISGPJT-VUNQQRPYSA-N
XLogP3.31
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Related Compounds

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 154676221
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 154676227
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155047490
4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162656977
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
CID 162668774
5-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 90282441
3,4-Difluoro-2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-4-yl)phenol
CID 136242969
2-(5-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenol
CID 136341338
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611482
2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611498
3-Chloro-2-[5-[methyl(2,2,6,6-tetramethyl-4-piperidinyl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611508
5-(2-Fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 86727158

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 154676216) is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1nnc(-c2ccc(-c3cn[nH]c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C.
What is the InChIKey of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is OSPJFTSAISGPJT-VUNQQRPYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-26-13-4-6-15(26)18(21)16(8-13)27(2)20-25-24-19(29-20)14-5-3-11(7-17(14)28)12-9-22-23-10-12/h3,5,7,9-10,13,15-16,18,28H,4,6,8H2,1-2H3,(H,22,23)/t13-,15+,16-,18+/m1/s1.
What are the key properties of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 414.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 154676216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).