N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C28H27F3N6O3S — CID 167171018

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

N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167171018) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 167171018
• Molecular Formula: C28H27F3N6O3S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: CN(C)C[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
• InChI: InChI=1S/C28H27F3N6O3S/c1-36(2)15-20-16-37(12-13-39-20)25-21(34-26(38)22-17-41-27(35-22)18-10-11-32-33-14-18)8-9-23(24(25)28(29,30)31)40-19-6-4-3-5-7-19/h3-11,14,17,20H,12-13,15-16H2,1-2H3,(H,34,38)/t20-/m1/s1
• InChIKey: JGAWAKHSRBGDJR-HXUWFJFHSA-N
• XLogP: 5.43
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167171018) is N-[2-[(2R)-2-[(dimethylamino)methyl]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-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

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

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

The InChIKey is JGAWAKHSRBGDJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c1-36(2)15-20-16-37(12-13-39-20)25-21(34-26(38)22-17-41-27(35-22)18-10-11-32-33-14-18)8-9-23(24(25)28(29,30)31)40-19-6-4-3-5-7-19/h3-11,14,17,20H,12-13,15-16H2,1-2H3,(H,34,38)/t20-/m1/s1.

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

N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 584.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167171018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).