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

C20H21F2N5O2S — CID 167368998

IUPAC2-[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
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)(F)C(N5)C4F)s3)c(O)c2)n1
InChIInChI=1S/C20H21F2N5O2S/c1-10-5-6-27(26-10)12-3-4-13(14(28)8-12)18-24-25-19(30-18)29-15-7-11-9-20(2,22)17(23-11)16(15)21/h3-6,8,11,15-17,23,28H,7,9H2,1-2H3
InChIKeyZJMASWBSZUTSSM-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 167368998) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167368998
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name2-[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
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)(F)C(N5)C4F)s3)c(O)c2)n1
InChIInChI=1S/C20H21F2N5O2S/c1-10-5-6-27(26-10)12-3-4-13(14(28)8-12)18-24-25-19(30-18)29-15-7-11-9-20(2,22)17(23-11)16(15)21/h3-6,8,11,15-17,23,28H,7,9H2,1-2H3
InChIKeyZJMASWBSZUTSSM-UHFFFAOYSA-N
XLogP3.35
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)(F)C(N5)C4F)s3)c(O)c2)n1.
What is the InChIKey of 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?
The InChIKey is ZJMASWBSZUTSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-10-5-6-27(26-10)12-3-4-13(14(28)8-12)18-24-25-19(30-18)29-15-7-11-9-20(2,22)17(23-11)16(15)21/h3-6,8,11,15-17,23,28H,7,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 433.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167368998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).