2-[5-[1-[(1R,2R,3R,5R)-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

C20H19FN6OS — CID 167369142

IUPAC2-[5-[1-[(1R,2R,3R,5R)-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
SMILESC=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C20H19FN6OS/c1-10-9-22-27(26-10)13-4-5-14(17(28)8-13)20-25-24-19(29-20)11(2)15-7-12-3-6-16(23-12)18(15)21/h3-6,8-9,12,15-16,18,23,28H,2,7H2,1H3/t12-,15+,16+,18+/m0/s1
InChIKeyXJUSAQDPRNNINC-LMWIJYBJSA-N
MW410.48 g/mol
LogP3.07
Rot. Bonds4

About 2-[5-[1-[(1R,2R,3R,5R)-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

2-[5-[1-[(1R,2R,3R,5R)-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 (PubChem CID 167369142) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[5-[1-[(1R,2R,3R,5R)-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.

Molecular Properties

Compound Name2-[5-[1-[(1R,2R,3R,5R)-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
PubChem CID167369142
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name2-[5-[1-[(1R,2R,3R,5R)-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
SMILESC=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C20H19FN6OS/c1-10-9-22-27(26-10)13-4-5-14(17(28)8-13)20-25-24-19(29-20)11(2)15-7-12-3-6-16(23-12)18(15)21/h3-6,8-9,12,15-16,18,23,28H,2,7H2,1H3/t12-,15+,16+,18+/m0/s1
InChIKeyXJUSAQDPRNNINC-LMWIJYBJSA-N
XLogP3.07
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.07
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,2R,3R,5R)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369033
2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 175858812
2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368827
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167360686
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166586708
2-[6-[[(1S,2S,3R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369487
2-[5-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369019
2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166579907
2-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369659
2-[5-[(2,7-difluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368998
5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368874

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(1R,2R,3R,5R)-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?
The IUPAC name of 2-[5-[1-[(1R,2R,3R,5R)-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 167369142) is 2-[5-[1-[(1R,2R,3R,5R)-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.
What is the SMILES notation for 2-[5-[1-[(1R,2R,3R,5R)-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?
The canonical SMILES for 2-[5-[1-[(1R,2R,3R,5R)-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 is C=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F.
What is the InChIKey of 2-[5-[1-[(1R,2R,3R,5R)-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?
The InChIKey is XJUSAQDPRNNINC-LMWIJYBJSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-10-9-22-27(26-10)13-4-5-14(17(28)8-13)20-25-24-19(29-20)11(2)15-7-12-3-6-16(23-12)18(15)21/h3-6,8-9,12,15-16,18,23,28H,2,7H2,1H3/t12-,15+,16+,18+/m0/s1.
What are the key properties of 2-[5-[1-[(1R,2R,3R,5R)-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?
2-[5-[1-[(1R,2R,3R,5R)-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 has a molecular weight of 410.48 g/mol, XLogP of 3.07, 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,2R,3R,5R)-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 is sourced from PubChem (CID 167369142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).