2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C22H27N5O2S — CID 167369059

IUPAC2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)CC(C)(C4)N5)s3)c(O)c2)n1
InChIInChI=1S/C22H27N5O2S/c1-13-8-15-9-17(12-22(3,11-13)23-15)29-21-25-24-20(30-21)18-5-4-16(10-19(18)28)27-7-6-14(2)26-27/h4-7,10,13,15,17,23,28H,8-9,11-12H2,1-3H3
InChIKeyIAASJFRTHZIWTL-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.09
Rot. Bonds4

About 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167369059) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167369059
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)CC(C)(C4)N5)s3)c(O)c2)n1
InChIInChI=1S/C22H27N5O2S/c1-13-8-15-9-17(12-22(3,11-13)23-15)29-21-25-24-20(30-21)18-5-4-16(10-19(18)28)27-7-6-14(2)26-27/h4-7,10,13,15,17,23,28H,8-9,11-12H2,1-3H3
InChIKeyIAASJFRTHZIWTL-UHFFFAOYSA-N
XLogP4.09
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-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-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167369059) is 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5CC(C)CC(C)(C4)N5)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is IAASJFRTHZIWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-13-8-15-9-17(12-22(3,11-13)23-15)29-21-25-24-20(30-21)18-5-4-16(10-19(18)28)27-7-6-14(2)26-27/h4-7,10,13,15,17,23,28H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 425.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167369059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).