2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide

C23H22F3N5O5S2 — CID 148670074

About 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide

2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 148670074) has the molecular formula C23H22F3N5O5S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 148670074
• Molecular Formula: C23H22F3N5O5S2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.10
• IUPAC Name: 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(N2CCOCC2)ncn1)c1ncc(C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H22F3N5O5S2/c1-14(9-18(32)17-11-20(29-13-28-17)31-5-7-36-8-6-31)22-27-12-19(37-22)21(33)30-15-3-2-4-16(10-15)38(34,35)23(24,25)26/h2-4,10-14H,5-9H2,1H3,(H,30,33)
• InChIKey: NPNLHOAVLNLUBK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide (CID 148670074) is 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(N2CCOCC2)ncn1)c1ncc(C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)s1.

What is the InChIKey of 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is NPNLHOAVLNLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5S2/c1-14(9-18(32)17-11-20(29-13-28-17)31-5-7-36-8-6-31)22-27-12-19(37-22)21(33)30-15-3-2-4-16(10-15)38(34,35)23(24,25)26/h2-4,10-14H,5-9H2,1H3,(H,30,33).

What are the key properties of 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 148670074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).