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

C27H25F3N6O3S — CID 167170976

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

N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167170976) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[2-[(2R)-2-(2-aminoethyl)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-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 167170976
• Molecular Formula: C27H25F3N6O3S
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.17
• IUPAC Name: N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: NCC[C@@H]1CN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)CCO1
• InChI: InChI=1S/C27H25F3N6O3S/c28-27(29,30)23-22(39-18-4-2-1-3-5-18)7-6-20(24(23)36-12-13-38-19(15-36)8-10-31)34-25(37)21-16-40-26(35-21)17-9-11-32-33-14-17/h1-7,9,11,14,16,19H,8,10,12-13,15,31H2,(H,34,37)/t19-/m1/s1
• InChIKey: SVEHTSXNNABVDY-LJQANCHMSA-N
• XLogP: 5.22
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(2-aminoethyl)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-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167170976) is N-[2-[(2R)-2-(2-aminoethyl)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-(2-aminoethyl)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-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is NCC[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-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is SVEHTSXNNABVDY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)23-22(39-18-4-2-1-3-5-18)7-6-20(24(23)36-12-13-38-19(15-36)8-10-31)34-25(37)21-16-40-26(35-21)17-9-11-32-33-14-17/h1-7,9,11,14,16,19H,8,10,12-13,15,31H2,(H,34,37)/t19-/m1/s1.

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

N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-(2-aminoethyl)morpholin-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167170976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).