6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid

C27H24Cl2N2O4S — CID 25204968

IUPAC6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIInChI=1S/C27H24Cl2N2O4S/c28-21-2-1-3-22(29)24(21)25-19(26(35-30-25)15-4-5-15)13-34-17-8-10-31(11-9-17)16-6-7-18-20(27(32)33)14-36-23(18)12-16/h1-3,6-7,12,14-15,17H,4-5,8-11,13H2,(H,32,33)
InChIKeyGAPDATOJAODWBF-UHFFFAOYSA-N
MW543.47 g/mol
LogP7.62
Rot. Bonds7

About 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid (PubChem CID 25204968) has the molecular formula C27H24Cl2N2O4S and a molecular weight of 543.47 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
PubChem CID25204968
Molecular FormulaC27H24Cl2N2O4S
Molecular Weight543.47 g/mol
Exact Mass542.08
IUPAC Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIInChI=1S/C27H24Cl2N2O4S/c28-21-2-1-3-22(29)24(21)25-19(26(35-30-25)15-4-5-15)13-34-17-8-10-31(11-9-17)16-6-7-18-20(27(32)33)14-36-23(18)12-16/h1-3,6-7,12,14-15,17H,4-5,8-11,13H2,(H,32,33)
InChIKeyGAPDATOJAODWBF-UHFFFAOYSA-N
XLogP7.62
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
3-[2-chloro-4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566733
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine
CID 145391560
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 155223543
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1-methylindole-3-carboxylic acid
CID 121411169
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 169274061
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902545
CID 164566579
CID 164566579
6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid
CID 177376456
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
CID 164566603

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid (CID 25204968) is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid is O=C(O)c1csc2cc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is GAPDATOJAODWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4S/c28-21-2-1-3-22(29)24(21)25-19(26(35-30-25)15-4-5-15)13-34-17-8-10-31(11-9-17)16-6-7-18-20(27(32)33)14-36-23(18)12-16/h1-3,6-7,12,14-15,17H,4-5,8-11,13H2,(H,32,33).
What are the key properties of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 543.47 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 25204968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).