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

C28H25Cl2N3O4S2 — CID 155227362

IUPAC4-[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
SMILESO=C(O)c1cc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)n2)cs1
InChIInChI=1S/C28H25Cl2N3O4S2/c29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)14-4-5-14)11-36-18-9-16-6-7-17(10-18)33(16)28-31-22(13-39-28)15-8-23(27(34)35)38-12-15/h1-3,8,12-14,16-18H,4-7,9-11H2,(H,34,35)/t16-,17+,18?
InChIKeyMCOUXEVFJBSYLQ-JWTNVVGKSA-N
MW602.57 g/mol
LogP8.13
Rot. Bonds8

About 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

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 (PubChem CID 155227362) has the molecular formula C28H25Cl2N3O4S2 and a molecular weight of 602.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155227362
Molecular FormulaC28H25Cl2N3O4S2
Molecular Weight602.57 g/mol
Exact Mass601.07
IUPAC Name4-[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
SMILESO=C(O)c1cc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)n2)cs1
InChIInChI=1S/C28H25Cl2N3O4S2/c29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)14-4-5-14)11-36-18-9-16-6-7-17(10-18)33(16)28-31-22(13-39-28)15-8-23(27(34)35)38-12-15/h1-3,8,12-14,16-18H,4-7,9-11H2,(H,34,35)/t16-,17+,18?
InChIKeyMCOUXEVFJBSYLQ-JWTNVVGKSA-N
XLogP8.13
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[[(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
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
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
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
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
5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 160523559
6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
CID 165146958
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
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
methyl 5-[2-[(1R,5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-3-carboxylate
CID 158935975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)n2)cs1.
What is the InChIKey of 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?
The InChIKey is MCOUXEVFJBSYLQ-JWTNVVGKSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4S2/c29-20-2-1-3-21(30)24(20)25-19(26(37-32-25)14-4-5-14)11-36-18-9-16-6-7-17(10-18)33(16)28-31-22(13-39-28)15-8-23(27(34)35)38-12-15/h1-3,8,12-14,16-18H,4-7,9-11H2,(H,34,35)/t16-,17+,18?.
What are the key properties of 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?
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 has a molecular weight of 602.57 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155227362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).