5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid

C28H27ClN4O5S — CID 166876532

IUPAC5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2c1nc(-c2ccc(C(=O)O)s2)no1
InChIInChI=1S/C28H27ClN4O5S/c1-14-3-2-4-20(29)23(14)24-19(25(37-31-24)15-5-6-15)13-36-18-11-16-7-8-17(12-18)33(16)28-30-26(32-38-28)21-9-10-22(39-21)27(34)35/h2-4,9-10,15-18H,5-8,11-13H2,1H3,(H,34,35)
InChIKeyIGLXRGPLKIMHDD-UHFFFAOYSA-N
MW567.07 g/mol
LogP6.71
Rot. Bonds8

About 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid

5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 166876532) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
PubChem CID166876532
Molecular FormulaC28H27ClN4O5S
Molecular Weight567.07 g/mol
Exact Mass566.14
IUPAC Name5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2c1nc(-c2ccc(C(=O)O)s2)no1
InChIInChI=1S/C28H27ClN4O5S/c1-14-3-2-4-20(29)23(14)24-19(25(37-31-24)15-5-6-15)13-36-18-11-16-7-8-17(12-18)33(16)28-30-26(32-38-28)21-9-10-22(39-21)27(34)35/h2-4,9-10,15-18H,5-8,11-13H2,1H3,(H,34,35)
InChIKeyIGLXRGPLKIMHDD-UHFFFAOYSA-N
XLogP6.71
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid
CID 154662851
4-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
CID 155227362
5-[5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carboxylic acid
CID 155040621
2-chloro-4-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 154662848
6-[3-[[5-cyclopropyl-3-(2-fluoro-6-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyridine-3-carboxylic acid
CID 67985095
6-[5-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylic acid
CID 155040740
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
4-[[(1S,5R)-8-(4-bromo-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 155227413
4-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoic acid
CID 67985241
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(1R,5S)-8-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole
CID 155631346
methyl 3-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-4-methylbenzoate
CID 134532983
3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)benzoic acid
CID 153391035

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid (CID 166876532) is 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2c1nc(-c2ccc(C(=O)O)s2)no1.
What is the InChIKey of 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is IGLXRGPLKIMHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-14-3-2-4-20(29)23(14)24-19(25(37-31-24)15-5-6-15)13-36-18-11-16-7-8-17(12-18)33(16)28-30-26(32-38-28)21-9-10-22(39-21)27(34)35/h2-4,9-10,15-18H,5-8,11-13H2,1H3,(H,34,35).
What are the key properties of 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid?
5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 567.07 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166876532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).