5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C100H82F12N18O14S — CID 158579996

IUPAC5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3nccnc3C)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H21F3N4O4.C26H21F3N4O3S.C25H19F3N4O4.C23H21F3N6O3/c1-13(30)23-22(24(34)31-11-14-12-36-18-6-4-3-5-15(14)18)33-25(37-23)17-7-9-19(35-2)21-16(17)8-10-20(32-21)26(27,28)29;1-13(30)23-22(24(34)31-11-14-12-37-19-6-4-3-5-15(14)19)33-25(36-23)17-7-9-18(35-2)21-16(17)8-10-20(32-21)26(27,28)29;1-34-18-8-6-16(15-7-9-20(25(26,27)28)31-21(15)18)24-32-22(19(10-29)36-24)23(33)30-11-13-12-35-17-5-3-2-4-14(13)17;1-11(27)20-19(21(33)30-10-15-12(2)28-8-9-29-15)32-22(35-20)14-4-6-16(34-3)18-13(14)5-7-17(31-18)23(24,25)26/h2*3-10,12-13H,11,30H2,1-2H3,(H,31,34);2-9,12H,10-11,29H2,1H3,(H,30,33);4-9,11H,10,27H2,1-3H3,(H,30,33)/t2*13-;;11-/m00.0/s1
InChIKeyHTDBPMQEDJWWDP-UFOKCFRUSA-N
MW2019.91 g/mol
LogP20.71
Rot. Bonds24

About 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 158579996) has the molecular formula C100H82F12N18O14S and a molecular weight of 2019.91 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID158579996
Molecular FormulaC100H82F12N18O14S
Molecular Weight2019.91 g/mol
Exact Mass2018.58
IUPAC Name5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3nccnc3C)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H21F3N4O4.C26H21F3N4O3S.C25H19F3N4O4.C23H21F3N6O3/c1-13(30)23-22(24(34)31-11-14-12-36-18-6-4-3-5-15(14)18)33-25(37-23)17-7-9-19(35-2)21-16(17)8-10-20(32-21)26(27,28)29;1-13(30)23-22(24(34)31-11-14-12-37-19-6-4-3-5-15(14)19)33-25(36-23)17-7-9-18(35-2)21-16(17)8-10-20(32-21)26(27,28)29;1-34-18-8-6-16(15-7-9-20(25(26,27)28)31-21(15)18)24-32-22(19(10-29)36-24)23(33)30-11-13-12-35-17-5-3-2-4-14(13)17;1-11(27)20-19(21(33)30-10-15-12(2)28-8-9-29-15)32-22(35-20)14-4-6-16(34-3)18-13(14)5-7-17(31-18)23(24,25)26/h2*3-10,12-13H,11,30H2,1-2H3,(H,31,34);2-9,12H,10-11,29H2,1H3,(H,30,33);4-9,11H,10,27H2,1-3H3,(H,30,33)/t2*13-;;11-/m00.0/s1
InChIKeyHTDBPMQEDJWWDP-UFOKCFRUSA-N
XLogP20.71
TPSA465.14 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002019.91
LogP ≤ 520.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 11562738
5-[(1S)-1-aminoethyl]-N-[1-(1-benzothiophen-3-yl)ethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57600875
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-1,3-oxazole-4-carboxamide
CID 57601051
5-(aminomethyl)-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57601217
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
CID 57601314
tert-butyl N-[(1S)-1-[4-(1-benzothiophen-3-ylmethylcarbamoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]propyl]carbamate
CID 57601325
5-[(1S)-1-aminoethyl]-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57601443
N-(1-benzothiophen-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57601462
5-[(1S)-1-aminopropyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57601793
5-(1-aminoethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 57601849
CID 157278339
CID 157278339
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 158579996) is 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3coc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.COc1ccc(-c2nc(C(=O)NCc3nccnc3C)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is HTDBPMQEDJWWDP-UFOKCFRUSA-N. The full InChI is InChI=1S/C26H21F3N4O4.C26H21F3N4O3S.C25H19F3N4O4.C23H21F3N6O3/c1-13(30)23-22(24(34)31-11-14-12-36-18-6-4-3-5-15(14)18)33-25(37-23)17-7-9-19(35-2)21-16(17)8-10-20(32-21)26(27,28)29;1-13(30)23-22(24(34)31-11-14-12-37-19-6-4-3-5-15(14)19)33-25(36-23)17-7-9-18(35-2)21-16(17)8-10-20(32-21)26(27,28)29;1-34-18-8-6-16(15-7-9-20(25(26,27)28)31-21(15)18)24-32-22(19(10-29)36-24)23(33)30-11-13-12-35-17-5-3-2-4-14(13)17;1-11(27)20-19(21(33)30-10-15-12(2)28-8-9-29-15)32-22(35-20)14-4-6-16(34-3)18-13(14)5-7-17(31-18)23(24,25)26/h2*3-10,12-13H,11,30H2,1-2H3,(H,31,34);2-9,12H,10-11,29H2,1H3,(H,30,33);4-9,11H,10,27H2,1-3H3,(H,30,33)/t2*13-;;11-/m00.0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 2019.91 g/mol, XLogP of 20.71, 24 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(3-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide;5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158579996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).