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

C27H24Cl2N4O5S — CID 155040621

IUPAC5-[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
SMILESO=C(O)c1csc(-c2nnc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1
InChIInChI=1S/C27H24Cl2N4O5S/c28-19-2-1-3-20(29)22(19)23-18(24(38-32-23)13-4-5-13)11-36-17-9-15-6-7-16(10-17)33(15)27-31-30-25(37-27)21-8-14(12-39-21)26(34)35/h1-3,8,12-13,15-17H,4-7,9-11H2,(H,34,35)/t15-,16+,17?
InChIKeyWICUUXUPGPJJFM-SJPCQFCGSA-N
MW587.49 g/mol
LogP7.05
Rot. Bonds8

About 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

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 (PubChem CID 155040621) has the molecular formula C27H24Cl2N4O5S and a molecular weight of 587.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155040621
Molecular FormulaC27H24Cl2N4O5S
Molecular Weight587.49 g/mol
Exact Mass586.08
IUPAC Name5-[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
SMILESO=C(O)c1csc(-c2nnc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1
InChIInChI=1S/C27H24Cl2N4O5S/c28-19-2-1-3-20(29)22(19)23-18(24(38-32-23)13-4-5-13)11-36-17-9-15-6-7-16(10-17)33(15)27-31-30-25(37-27)21-8-14(12-39-21)26(34)35/h1-3,8,12-13,15-17H,4-7,9-11H2,(H,34,35)/t15-,16+,17?
InChIKeyWICUUXUPGPJJFM-SJPCQFCGSA-N
XLogP7.05
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.49
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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-[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
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
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
3-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]benzoic acid
CID 146364155
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
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 155297907
4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
CID 171357167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1csc(-c2nnc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1.
What is the InChIKey of 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?
The InChIKey is WICUUXUPGPJJFM-SJPCQFCGSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5S/c28-19-2-1-3-20(29)22(19)23-18(24(38-32-23)13-4-5-13)11-36-17-9-15-6-7-16(10-17)33(15)27-31-30-25(37-27)21-8-14(12-39-21)26(34)35/h1-3,8,12-13,15-17H,4-7,9-11H2,(H,34,35)/t15-,16+,17?.
What are the key properties of 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?
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 has a molecular weight of 587.49 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155040621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).