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

C20H23FN6OS — CID 154676221

IUPAC2-[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
SMILESCN(c1nnc(-c2ccc(-c3cnn(C)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C20H23FN6OS/c1-26-10-12(9-22-26)11-3-5-14(17(28)7-11)19-24-25-20(29-19)27(2)16-8-13-4-6-15(23-13)18(16)21/h3,5,7,9-10,13,15-16,18,23,28H,4,6,8H2,1-2H3/t13-,15+,16-,18+/m1/s1
InChIKeyLBJXIUGFWBGNFE-VUNQQRPYSA-N
MW414.51 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 154676221) 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-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[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
PubChem CID154676221
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name2-[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
SMILESCN(c1nnc(-c2ccc(-c3cnn(C)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C20H23FN6OS/c1-26-10-12(9-22-26)11-3-5-14(17(28)7-11)19-24-25-20(29-19)27(2)16-8-13-4-6-15(23-13)18(16)21/h3,5,7,9-10,13,15-16,18,23,28H,4,6,8H2,1-2H3/t13-,15+,16-,18+/m1/s1
InChIKeyLBJXIUGFWBGNFE-VUNQQRPYSA-N
XLogP2.98
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
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-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 86727133
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
2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-1-yl)phenol
CID 136341345
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
2-(5-(2,7-Diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl)-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 136341348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1nnc(-c2ccc(-c3cnn(C)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is LBJXIUGFWBGNFE-VUNQQRPYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-26-10-12(9-22-26)11-3-5-14(17(28)7-11)19-24-25-20(29-19)27(2)16-8-13-4-6-15(23-13)18(16)21/h3,5,7,9-10,13,15-16,18,23,28H,4,6,8H2,1-2H3/t13-,15+,16-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154676221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).