5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C25H27F3N6O3 — CID 70329914

About 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 70329914) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 70329914
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: C=C(N=C/C=C\C)NC[C@H](C)NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
• InChI: InChI=1S/C25H27F3N6O3/c1-5-6-11-30-15(3)31-13-14(2)32-23(35)22-19(12-29)37-24(34-22)17-7-9-18(36-4)21-16(17)8-10-20(33-21)25(26,27)28/h5-11,14,31H,3,12-13,29H2,1-2,4H3,(H,32,35)/b6-5-,30-11?/t14-/m0/s1
• InChIKey: LBMXPYHXNDQOGV-AMFYHFPLSA-N
• XLogP: 4.20
• TPSA: 127.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 70329914) is 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is C=C(N=C/C=C\C)NC[C@H](C)NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN.

What is the InChIKey of 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is LBMXPYHXNDQOGV-AMFYHFPLSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-5-6-11-30-15(3)31-13-14(2)32-23(35)22-19(12-29)37-24(34-22)17-7-9-18(36-4)21-16(17)8-10-20(33-21)25(26,27)28/h5-11,14,31H,3,12-13,29H2,1-2,4H3,(H,32,35)/b6-5-,30-11?/t14-/m0/s1.

What are the key properties of 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-N-[(2S)-1-[1-[[(Z)-but-2-enylidene]amino]ethenylamino]propan-2-yl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70329914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).