2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol

C20H22FN5O2S — CID 167368945

IUPAC2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
SMILESCN1[C@@H]2CC[C@@]1(C)C[C@H](Oc1nnc(-c3ccc(-n4ccnc4)cc3O)s1)[C@H]2F
InChIInChI=1S/C20H22FN5O2S/c1-20-6-5-14(25(20)2)17(21)16(10-20)28-19-24-23-18(29-19)13-4-3-12(9-15(13)27)26-8-7-22-11-26/h3-4,7-9,11,14,16-17,27H,5-6,10H2,1-2H3/t14-,16+,17+,20+/m1/s1
InChIKeyVXNIYPBBUGFMIK-FKKBTLCVSA-N
MW415.49 g/mol
LogP3.44
Rot. Bonds4

About 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol

2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol (PubChem CID 167368945) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
PubChem CID167368945
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
SMILESCN1[C@@H]2CC[C@@]1(C)C[C@H](Oc1nnc(-c3ccc(-n4ccnc4)cc3O)s1)[C@H]2F
InChIInChI=1S/C20H22FN5O2S/c1-20-6-5-14(25(20)2)17(21)16(10-20)28-19-24-23-18(29-19)13-4-3-12(9-15(13)27)26-8-7-22-11-26/h3-4,7-9,11,14,16-17,27H,5-6,10H2,1-2H3/t14-,16+,17+,20+/m1/s1
InChIKeyVXNIYPBBUGFMIK-FKKBTLCVSA-N
XLogP3.44
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370147
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368908
2-[5-[[(5R,6R)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368721
2-[5-[[(1R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167369224
2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167369254
2-[6-[[(1S,3R,5R)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369597
5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368902
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370003
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899
2-[6-[[(1R,3R,4R)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167369736
2-[5-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167369123

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol (CID 167368945) is 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol is CN1[C@@H]2CC[C@@]1(C)C[C@H](Oc1nnc(-c3ccc(-n4ccnc4)cc3O)s1)[C@H]2F.
What is the InChIKey of 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol?
The InChIKey is VXNIYPBBUGFMIK-FKKBTLCVSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-20-6-5-14(25(20)2)17(21)16(10-20)28-19-24-23-18(29-19)13-4-3-12(9-15(13)27)26-8-7-22-11-26/h3-4,7-9,11,14,16-17,27H,5-6,10H2,1-2H3/t14-,16+,17+,20+/m1/s1.
What are the key properties of 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol?
2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol has a molecular weight of 415.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167368945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).