5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride

C61H57ClF8N8O10S2 — CID 158689042

About 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride

5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride (PubChem CID 158689042) has the molecular formula C61H57ClF8N8O10S2 and a molecular weight of 1313.74 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride
• PubChem CID: 158689042
• Molecular Formula: C61H57ClF8N8O10S2
• Molecular Weight: 1313.74 g/mol
• Exact Mass: 1312.32
• IUPAC Name: 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride
• SMILES: COc1ccc(-c2nc(C(=O)NCc3csc4ccc(F)cc34)c([C@@H](N)CO)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3csc4ccc(F)cc34)c([C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)o2)c2ccc(C(F)(F)F)nc12.Cl
• InChI: InChI=1S/C35H36F4N4O6S.C26H20F4N4O4S.ClH/c1-33(2,3)47-16-23(41-32(45)49-34(4,5)6)29-28(30(44)40-15-18-17-50-25-12-8-19(36)14-22(18)25)43-31(48-29)21-9-11-24(46-7)27-20(21)10-13-26(42-27)35(37,38)39;1-37-18-5-3-15(14-4-7-20(26(28,29)30)33-21(14)18)25-34-22(23(38-25)17(31)10-35)24(36)32-9-12-11-39-19-6-2-13(27)8-16(12)19;/h8-14,17,23H,15-16H2,1-7H3,(H,40,44)(H,41,45);2-8,11,17,35H,9-10,31H2,1H3,(H,32,36);1H/t23-;17-;/m00./s1
• InChIKey: RHENMTHDQHIIFE-WJJZJSGTSA-N
• XLogP: 14.20
• TPSA: 248.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.74
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride?

The IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride (CID 158689042) is 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride.

What is the SMILES notation for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride?

The canonical SMILES for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride is COc1ccc(-c2nc(C(=O)NCc3csc4ccc(F)cc34)c([C@@H](N)CO)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3csc4ccc(F)cc34)c([C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)o2)c2ccc(C(F)(F)F)nc12.Cl.

What is the InChIKey of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride?

The InChIKey is RHENMTHDQHIIFE-WJJZJSGTSA-N. The full InChI is InChI=1S/C35H36F4N4O6S.C26H20F4N4O4S.ClH/c1-33(2,3)47-16-23(41-32(45)49-34(4,5)6)29-28(30(44)40-15-18-17-50-25-12-8-19(36)14-22(18)25)43-31(48-29)21-9-11-24(46-7)27-20(21)10-13-26(42-27)35(37,38)39;1-37-18-5-3-15(14-4-7-20(26(28,29)30)33-21(14)18)25-34-22(23(38-25)17(31)10-35)24(36)32-9-12-11-39-19-6-2-13(27)8-16(12)19;/h8-14,17,23H,15-16H2,1-7H3,(H,40,44)(H,41,45);2-8,11,17,35H,9-10,31H2,1H3,(H,32,36);1H/t23-;17-;/m00./s1.

What are the key properties of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride?

5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride has a molecular weight of 1313.74 g/mol, XLogP of 14.20, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;tert-butyl N-[(1S)-1-[4-[(5-fluoro-1-benzothiophen-3-yl)methylcarbamoyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 158689042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).