2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C24H31N5O4S — CID 167369235

IUPAC2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CC(OC)C2(C)CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1N2C
InChIInChI=1S/C24H31N5O4S/c1-14-8-9-29(27-14)15-6-7-17(19(30)10-15)22-25-26-23(34-22)33-16-11-18-20(31-4)12-21(32-5)24(2,13-16)28(18)3/h6-10,16,18,20-21,30H,11-13H2,1-5H3
InChIKeyXMLFXQZAHFRQEJ-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.44
Rot. Bonds6

About 2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167369235) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[5-[(6,8-dimethoxy-1,9-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-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167369235
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCOC1CC(OC)C2(C)CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1N2C
InChIInChI=1S/C24H31N5O4S/c1-14-8-9-29(27-14)15-6-7-17(19(30)10-15)22-25-26-23(34-22)33-16-11-18-20(31-4)12-21(32-5)24(2,13-16)28(18)3/h6-10,16,18,20-21,30H,11-13H2,1-5H3
InChIKeyXMLFXQZAHFRQEJ-UHFFFAOYSA-N
XLogP3.44
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[(6,8-dimethoxy-1,9-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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Related Compounds

5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368902
5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368874
5-(3-methylpyrazol-1-yl)-2-[5-[(2,3,9-trimethyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167368806
2-[5-[(6-methoxy-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167368800
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
5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
CID 167369007
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
2-[5-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 165008609
2-[5-[(2-fluoro-7,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369184
2-[5-[(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
CID 167369019
2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368827
2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368945

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6,8-dimethoxy-1,9-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-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167369235) is 2-[5-[(6,8-dimethoxy-1,9-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-[(6,8-dimethoxy-1,9-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-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is COC1CC(OC)C2(C)CC(Oc3nnc(-c4ccc(-n5ccc(C)n5)cc4O)s3)CC1N2C.
What is the InChIKey of 2-[5-[(6,8-dimethoxy-1,9-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 XMLFXQZAHFRQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-14-8-9-29(27-14)15-6-7-17(19(30)10-15)22-25-26-23(34-22)33-16-11-18-20(31-4)12-21(32-5)24(2,13-16)28(18)3/h6-10,16,18,20-21,30H,11-13H2,1-5H3.
What are the key properties of 2-[5-[(6,8-dimethoxy-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(6,8-dimethoxy-1,9-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 485.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6,8-dimethoxy-1,9-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 167369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).