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

C23H22BrCl2N3O2S — CID 155227413

IUPAC4-[[(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
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2c1nc(Br)cs1
InChIInChI=1S/C23H22BrCl2N3O2S/c24-19-11-32-23(27-19)29-13-6-7-14(29)9-15(8-13)30-10-16-21(28-31-22(16)12-4-5-12)20-17(25)2-1-3-18(20)26/h1-3,11-15H,4-10H2/t13-,14+,15?
InChIKeyASDFYGAIIMTGBX-YIONKMFJSA-N
MW555.33 g/mol
LogP7.46
Rot. Bonds6

About 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

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 (PubChem CID 155227413) has the molecular formula C23H22BrCl2N3O2S and a molecular weight of 555.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID155227413
Molecular FormulaC23H22BrCl2N3O2S
Molecular Weight555.33 g/mol
Exact Mass553.00
IUPAC Name4-[[(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
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2c1nc(Br)cs1
InChIInChI=1S/C23H22BrCl2N3O2S/c24-19-11-32-23(27-19)29-13-6-7-14(29)9-15(8-13)30-10-16-21(28-31-22(16)12-4-5-12)20-17(25)2-1-3-18(20)26/h1-3,11-15H,4-10H2/t13-,14+,15?
InChIKeyASDFYGAIIMTGBX-YIONKMFJSA-N
XLogP7.46
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.33
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[8-(4-bromo-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155631363
5-[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]thiophene-3-carbaldehyde
CID 155040623
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
3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 166996982
4-[[(7S,8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 134400328
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yloxymethyl)-1,2-oxazole
CID 155297915
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
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
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1cccc(Cl)c1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2c1nc(Br)cs1.
What is the InChIKey of 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?
The InChIKey is ASDFYGAIIMTGBX-YIONKMFJSA-N. The full InChI is InChI=1S/C23H22BrCl2N3O2S/c24-19-11-32-23(27-19)29-13-6-7-14(29)9-15(8-13)30-10-16-21(28-31-22(16)12-4-5-12)20-17(25)2-1-3-18(20)26/h1-3,11-15H,4-10H2/t13-,14+,15?.
What are the key properties of 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?
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 has a molecular weight of 555.33 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155227413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).