2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

C21H21FN6OS — CID 167368858

IUPAC2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESC=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@]2(C)C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C21H21FN6OS/c1-11-10-23-28(27-11)13-4-5-14(17(29)8-13)20-26-25-19(30-20)12(2)15-9-21(3)7-6-16(24-21)18(15)22/h4-8,10,15-16,18,24,29H,2,9H2,1,3H3/t15-,16-,18-,21+/m1/s1
InChIKeyJGHFFARVOXOLMZ-PZPFTHLGSA-N
MW424.51 g/mol
LogP3.46
Rot. Bonds4

About 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (PubChem CID 167368858) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
PubChem CID167368858
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESC=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@]2(C)C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C21H21FN6OS/c1-11-10-23-28(27-11)13-4-5-14(17(29)8-13)20-26-25-19(30-20)12(2)15-9-21(3)7-6-16(24-21)18(15)22/h4-8,10,15-16,18,24,29H,2,9H2,1,3H3/t15-,16-,18-,21+/m1/s1
InChIKeyJGHFFARVOXOLMZ-PZPFTHLGSA-N
XLogP3.46
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol with MolForge

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Related Compounds

2-[5-[[(5R)-6-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 164987023
2-[5-[(6-Fluoro-7-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 165024444
2-[5-[(2-Fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 165080058
2-[5-[(6,7-Difluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368713
2-[5-[(6-Fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368727
2-[5-[(6,7-Difluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368826
2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368850
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368869
2-[5-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368909
2-[5-[1-[(1R,3R,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368915
2-[5-[(6-Fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368949
2-[5-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368989

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The IUPAC name of 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (CID 167368858) is 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.
What is the SMILES notation for 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The canonical SMILES for 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is C=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@]2(C)C=C[C@@H](N2)[C@@H]1F.
What is the InChIKey of 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The InChIKey is JGHFFARVOXOLMZ-PZPFTHLGSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-11-10-23-28(27-11)13-4-5-14(17(29)8-13)20-26-25-19(30-20)12(2)15-9-21(3)7-6-16(24-21)18(15)22/h4-8,10,15-16,18,24,29H,2,9H2,1,3H3/t15-,16-,18-,21+/m1/s1.
What are the key properties of 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol has a molecular weight of 424.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is sourced from PubChem (CID 167368858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).