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

C20H23FN6O2S — CID 167368869

IUPAC2-[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
SMILESCc1cnn(-c2ccc(-c3nnc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C20H23FN6O2S/c1-11-10-22-27(25-11)12-4-5-13(14(28)8-12)17-23-24-18(30-17)29-15-9-19(2)6-7-20(3,26-19)16(15)21/h4-5,8,10,15-16,26,28H,6-7,9H2,1-3H3/t15-,16+,19-,20+/m0/s1
InChIKeyFMYBRKFSDCASTM-ACZWYYKOSA-N
MW430.51 g/mol
LogP3.19
Rot. Bonds4

About 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

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 (PubChem CID 167368869) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167368869
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name2-[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
SMILESCc1cnn(-c2ccc(-c3nnc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C20H23FN6O2S/c1-11-10-22-27(25-11)12-4-5-13(14(28)8-12)17-23-24-18(30-17)29-15-9-19(2)6-7-20(3,26-19)16(15)21/h4-5,8,10,15-16,26,28H,6-7,9H2,1-3H3/t15-,16+,19-,20+/m0/s1
InChIKeyFMYBRKFSDCASTM-ACZWYYKOSA-N
XLogP3.19
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnn(-c2ccc(-c3nnc(O[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@@H]4F)s3)c(O)c2)n1.
What is the InChIKey of 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?
The InChIKey is FMYBRKFSDCASTM-ACZWYYKOSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-11-10-22-27(25-11)12-4-5-13(14(28)8-12)17-23-24-18(30-17)29-15-9-19(2)6-7-20(3,26-19)16(15)21/h4-5,8,10,15-16,26,28H,6-7,9H2,1-3H3/t15-,16+,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.51 g/mol, XLogP of 3.19, 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,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 is sourced from PubChem (CID 167368869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).