[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C29H24Cl2FN3O5S — CID 139365047

IUPAC[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N3C[C@H]4C[C@@H]3[C@@](C)(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C29H24Cl2FN3O5S/c1-29(39-27(37)22-24(34-40-25(22)14-6-7-14)21-16(30)4-3-5-17(21)31)11-13-8-20(29)35(12-13)28-33-23-18(32)9-15(26(36)38-2)10-19(23)41-28/h3-5,9-10,13-14,20H,6-8,11-12H2,1-2H3/t13-,20+,29-/m0/s1
InChIKeyXWCKJOBKYUBSDY-URPJNJMTSA-N
MW616.50 g/mol
LogP7.28
Rot. Bonds6

About [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 139365047) has the molecular formula C29H24Cl2FN3O5S and a molecular weight of 616.50 g/mol. Its IUPAC name is [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID139365047
Molecular FormulaC29H24Cl2FN3O5S
Molecular Weight616.50 g/mol
Exact Mass615.08
IUPAC Name[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(N3C[C@H]4C[C@@H]3[C@@](C)(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C29H24Cl2FN3O5S/c1-29(39-27(37)22-24(34-40-25(22)14-6-7-14)21-16(30)4-3-5-17(21)31)11-13-8-20(29)35(12-13)28-33-23-18(32)9-15(26(36)38-2)10-19(23)41-28/h3-5,9-10,13-14,20H,6-8,11-12H2,1-2H3/t13-,20+,29-/m0/s1
InChIKeyXWCKJOBKYUBSDY-URPJNJMTSA-N
XLogP7.28
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.50
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[(4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139364947
[(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139345693
methyl 2-[(1R,4S,6R)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 153418845
[(1S,4S,5R)-2-[4-fluoro-6-(methylsulfonylcarbamoyl)-1,3-benzothiazol-2-yl]-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 134284823
[(2R,4R)-1-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-ethylpiperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 174095727
[(1S,5R)-8-(4-cyclopropyl-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139558642
methyl 2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2,3-diazabicyclo[3.2.0]heptan-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 134416929
2-[[2-[(2R,4R)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-2-ethylpiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
CID 174095686
[(2S,4R)-2-(iodomethyl)-1-[6-methoxycarbonyl-4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidin-4-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 174095700
[(1S,5R)-8-(6-methoxycarbonyl-4-methyl-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
CID 153437853
methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
CID 139473779
methyl 4-cyclobutyl-2-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 175692871

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 139365047) is [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1cc(F)c2nc(N3C[C@H]4C[C@@H]3[C@@](C)(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.
What is the InChIKey of [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is XWCKJOBKYUBSDY-URPJNJMTSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O5S/c1-29(39-27(37)22-24(34-40-25(22)14-6-7-14)21-16(30)4-3-5-17(21)31)11-13-8-20(29)35(12-13)28-33-23-18(32)9-15(26(36)38-2)10-19(23)41-28/h3-5,9-10,13-14,20H,6-8,11-12H2,1-2H3/t13-,20+,29-/m0/s1.
What are the key properties of [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
[(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 616.50 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-6-methyl-2-azabicyclo[2.2.1]heptan-6-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139365047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).