5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide

C25H25F3N6O3S — CID 11534031

IUPAC5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC3CCN(c4nccs4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H25F3N6O3S/c1-13(29)21-20(22(35)31-14-7-10-34(11-8-14)24-30-9-12-38-24)33-23(37-21)16-3-5-17(36-2)19-15(16)4-6-18(32-19)25(26,27)28/h3-6,9,12-14H,7-8,10-11,29H2,1-2H3,(H,31,35)/t13-/m0/s1
InChIKeySTQVESDWOPLCRT-ZDUSSCGKSA-N
MW546.58 g/mol
LogP4.79
Rot. Bonds6

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11534031) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID11534031
Molecular FormulaC25H25F3N6O3S
Molecular Weight546.58 g/mol
Exact Mass546.17
IUPAC Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC3CCN(c4nccs4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H25F3N6O3S/c1-13(29)21-20(22(35)31-14-7-10-34(11-8-14)24-30-9-12-38-24)33-23(37-21)16-3-5-17(36-2)19-15(16)4-6-18(32-19)25(26,27)28/h3-6,9,12-14H,7-8,10-11,29H2,1-2H3,(H,31,35)/t13-/m0/s1
InChIKeySTQVESDWOPLCRT-ZDUSSCGKSA-N
XLogP4.79
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide (CID 11534031) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC3CCN(c4nccs4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is STQVESDWOPLCRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-13(29)21-20(22(35)31-14-7-10-34(11-8-14)24-30-9-12-38-24)33-23(37-21)16-3-5-17(36-2)19-15(16)4-6-18(32-19)25(26,27)28/h3-6,9,12-14H,7-8,10-11,29H2,1-2H3,(H,31,35)/t13-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11534031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).