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

C22H23FN6OS — CID 167368909

About 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

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 (PubChem CID 167368909) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167368909
• Molecular Formula: C22H23FN6OS
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.16
• IUPAC Name: 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
• SMILES: C=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@@H]1F
• InChI: InChI=1S/C22H23FN6OS/c1-12-11-24-29(27-12)14-5-6-15(17(30)9-14)20-26-25-19(31-20)13(2)16-10-21(3)7-8-22(4,28-21)18(16)23/h5-9,11,16,18,28,30H,2,10H2,1,3-4H3/t16-,18-,21+,22-/m1/s1
• InChIKey: MZEQOOAGRSSTMN-OJAWGZOXSA-N
• XLogP: 3.85
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(c1nnc(-c2ccc(-n3ncc(C)n3)cc2O)s1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@@H]1F.

What is the InChIKey of 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?

The InChIKey is MZEQOOAGRSSTMN-OJAWGZOXSA-N. The full InChI is InChI=1S/C22H23FN6OS/c1-12-11-24-29(27-12)14-5-6-15(17(30)9-14)20-26-25-19(31-20)13(2)16-10-21(3)7-8-22(4,28-21)18(16)23/h5-9,11,16,18,28,30H,2,10H2,1,3-4H3/t16-,18-,21+,22-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 438.53 g/mol, XLogP of 3.85, 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-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 is sourced from PubChem (CID 167368909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).