N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C26H23F3N6O3S — CID 167171179

About N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167171179) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 167171179
• Molecular Formula: C26H23F3N6O3S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.15
• IUPAC Name: N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: NC[C@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
• InChI: InChI=1S/C26H23F3N6O3S/c27-26(28,29)22-21(38-17-4-2-1-3-5-17)7-6-19(23(22)35-10-11-37-18(12-30)14-35)33-24(36)20-15-39-25(34-20)16-8-9-31-32-13-16/h1-9,13,15,18H,10-12,14,30H2,(H,33,36)/t18-/m0/s1
• InChIKey: DMRJZPPKYSYRPY-SFHVURJKSA-N
• XLogP: 4.83
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167171179) is N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is NC[C@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1.

What is the InChIKey of N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is DMRJZPPKYSYRPY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c27-26(28,29)22-21(38-17-4-2-1-3-5-17)7-6-19(23(22)35-10-11-37-18(12-30)14-35)33-24(36)20-15-39-25(34-20)16-8-9-31-32-13-16/h1-9,13,15,18H,10-12,14,30H2,(H,33,36)/t18-/m0/s1.

What are the key properties of N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-(aminomethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).