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

C30H31N3O4S2 — CID 158935975

IUPACmethyl 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
SMILESCOC(=O)c1csc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5C)noc3C3CC3)C4)n2)c1
InChIInChI=1S/C30H31N3O4S2/c1-17-5-3-4-6-23(17)27-24(28(37-32-27)18-7-8-18)14-36-22-12-20-9-10-21(13-22)33(20)30-31-25(16-39-30)26-11-19(15-38-26)29(34)35-2/h3-6,11,15-16,18,20-22H,7-10,12-14H2,1-2H3/t20-,21+,22?
InChIKeyLIPQDIPZOXNSJV-CBQGHPETSA-N
MW561.73 g/mol
LogP7.22
Rot. Bonds8

About 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

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 (PubChem CID 158935975) has the molecular formula C30H31N3O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158935975
Molecular FormulaC30H31N3O4S2
Molecular Weight561.73 g/mol
Exact Mass561.18
IUPAC Namemethyl 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
SMILESCOC(=O)c1csc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5C)noc3C3CC3)C4)n2)c1
InChIInChI=1S/C30H31N3O4S2/c1-17-5-3-4-6-23(17)27-24(28(37-32-27)18-7-8-18)14-36-22-12-20-9-10-21(13-22)33(20)30-31-25(16-39-30)26-11-19(15-38-26)29(34)35-2/h3-6,11,15-16,18,20-22H,7-10,12-14H2,1-2H3/t20-,21+,22?
InChIKeyLIPQDIPZOXNSJV-CBQGHPETSA-N
XLogP7.22
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate
CID 118421767
methyl 5-[2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 155227405
methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate
CID 155631340
methyl 5-cyclopropyl-6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
CID 118421709
2-[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 67984603
methyl 1-[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate
CID 134528889
2-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 118421654
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
5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid
CID 118421794
methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 164523114
7-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 118421873
2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
CID 134528845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1csc(-c2csc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5C)noc3C3CC3)C4)n2)c1.
What is the InChIKey of 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?
The InChIKey is LIPQDIPZOXNSJV-CBQGHPETSA-N. The full InChI is InChI=1S/C30H31N3O4S2/c1-17-5-3-4-6-23(17)27-24(28(37-32-27)18-7-8-18)14-36-22-12-20-9-10-21(13-22)33(20)30-31-25(16-39-30)26-11-19(15-38-26)29(34)35-2/h3-6,11,15-16,18,20-22H,7-10,12-14H2,1-2H3/t20-,21+,22?.
What are the key properties of 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?
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 has a molecular weight of 561.73 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158935975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).