8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C27H30N2O3S — CID 130215061

IUPAC8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1ccc(COc2ccc(C)cc2-c2csc(N3C4CCC3CC(C(=O)O)C4)n2)c(C)c1
InChIInChI=1S/C27H30N2O3S/c1-16-4-6-19(18(3)10-16)14-32-25-9-5-17(2)11-23(25)24-15-33-27(28-24)29-21-7-8-22(29)13-20(12-21)26(30)31/h4-6,9-11,15,20-22H,7-8,12-14H2,1-3H3,(H,30,31)
InChIKeyNZIASIFXTRKAQX-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.15
Rot. Bonds6

About 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 130215061) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID130215061
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1ccc(COc2ccc(C)cc2-c2csc(N3C4CCC3CC(C(=O)O)C4)n2)c(C)c1
InChIInChI=1S/C27H30N2O3S/c1-16-4-6-19(18(3)10-16)14-32-25-9-5-17(2)11-23(25)24-15-33-27(28-24)29-21-7-8-22(29)13-20(12-21)26(30)31/h4-6,9-11,15,20-22H,7-8,12-14H2,1-3H3,(H,30,31)
InChIKeyNZIASIFXTRKAQX-UHFFFAOYSA-N
XLogP6.15
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 130215061) is 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is Cc1ccc(COc2ccc(C)cc2-c2csc(N3C4CCC3CC(C(=O)O)C4)n2)c(C)c1.
What is the InChIKey of 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is NZIASIFXTRKAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-16-4-6-19(18(3)10-16)14-32-25-9-5-17(2)11-23(25)24-15-33-27(28-24)29-21-7-8-22(29)13-20(12-21)26(30)31/h4-6,9-11,15,20-22H,7-8,12-14H2,1-3H3,(H,30,31).
What are the key properties of 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 462.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 130215061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).