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

C19H20FN7OS — CID 167369033

IUPAC2-[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
SMILESCc1cnn(-c2ccc(-c3nnc(N(C)[C@H]4C[C@@H]5C=C[C@@H](N5)[C@@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C19H20FN7OS/c1-10-9-21-27(25-10)12-4-5-13(16(28)8-12)18-23-24-19(29-18)26(2)15-7-11-3-6-14(22-11)17(15)20/h3-6,8-9,11,14-15,17,22,28H,7H2,1-2H3/t11-,14+,15-,17-/m0/s1
InChIKeyUIICRUZPBQIBCZ-UTNFCUCBSA-N
MW413.48 g/mol
LogP2.24
Rot. Bonds4

About 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

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 (PubChem CID 167369033) has the molecular formula C19H20FN7OS and a molecular weight of 413.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167369033
Molecular FormulaC19H20FN7OS
Molecular Weight413.48 g/mol
Exact Mass413.14
IUPAC Name2-[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
SMILESCc1cnn(-c2ccc(-c3nnc(N(C)[C@H]4C[C@@H]5C=C[C@@H](N5)[C@@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C19H20FN7OS/c1-10-9-21-27(25-10)12-4-5-13(16(28)8-12)18-23-24-19(29-18)26(2)15-7-11-3-6-14(22-11)17(15)20/h3-6,8-9,11,14-15,17,22,28H,7H2,1-2H3/t11-,14+,15-,17-/m0/s1
InChIKeyUIICRUZPBQIBCZ-UTNFCUCBSA-N
XLogP2.24
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnn(-c2ccc(-c3nnc(N(C)[C@H]4C[C@@H]5C=C[C@@H](N5)[C@@H]4F)s3)c(O)c2)n1.
What is the InChIKey of 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?
The InChIKey is UIICRUZPBQIBCZ-UTNFCUCBSA-N. The full InChI is InChI=1S/C19H20FN7OS/c1-10-9-21-27(25-10)12-4-5-13(16(28)8-12)18-23-24-19(29-18)26(2)15-7-11-3-6-14(22-11)17(15)20/h3-6,8-9,11,14-15,17,22,28H,7H2,1-2H3/t11-,14+,15-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167369033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).