methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

C30H27F4N3O4S — CID 118596340

IUPACmethyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C30H27F4N3O4S/c1-39-28(38)16-10-23(31)26-24(11-16)42-29(35-26)37-17-8-9-18(37)13-19(12-17)40-14-21-25(36-41-27(21)15-6-7-15)20-4-2-3-5-22(20)30(32,33)34/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3/t17-,18?,19?/m0/s1
InChIKeyMWOVRTXZOVUXLO-VIQWUECVSA-N
MW601.62 g/mol
LogP7.49
Rot. Bonds7

About methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 118596340) has the molecular formula C30H27F4N3O4S and a molecular weight of 601.62 g/mol. Its IUPAC name is methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
PubChem CID118596340
Molecular FormulaC30H27F4N3O4S
Molecular Weight601.62 g/mol
Exact Mass601.17
IUPAC Namemethyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C30H27F4N3O4S/c1-39-28(38)16-10-23(31)26-24(11-16)42-29(35-26)37-17-8-9-18(37)13-19(12-17)40-14-21-25(36-41-27(21)15-6-7-15)20-4-2-3-5-22(20)30(32,33)34/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3/t17-,18?,19?/m0/s1
InChIKeyMWOVRTXZOVUXLO-VIQWUECVSA-N
XLogP7.49
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59053730
methyl 2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 59054314
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
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
methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
CID 164523135
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
CID 130282816
2-[[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-carbonyl]amino]acetic acid
CID 118421702
2-[[2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 121418250
2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054383
methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
CID 164523110
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid
CID 140625166
2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid
CID 164523133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 118596340) is methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(F)c2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1.
What is the InChIKey of methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
The InChIKey is MWOVRTXZOVUXLO-VIQWUECVSA-N. The full InChI is InChI=1S/C30H27F4N3O4S/c1-39-28(38)16-10-23(31)26-24(11-16)42-29(35-26)37-17-8-9-18(37)13-19(12-17)40-14-21-25(36-41-27(21)15-6-7-15)20-4-2-3-5-22(20)30(32,33)34/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3/t17-,18?,19?/m0/s1.
What are the key properties of methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate?
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 601.62 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 118596340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).