5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide

C22H23F3N6O3S — CID 91168680

About 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide

5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 91168680) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 91168680
• Molecular Formula: C22H23F3N6O3S
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.15
• IUPAC Name: 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1cc(NCc2scnc2C(N)=O)c(C(F)(F)F)cn1
• InChI: InChI=1S/C22H23F3N6O3S/c1-33-17-8-13(31-4-6-34-7-5-31)2-3-15(17)30-19-9-16(14(10-28-19)22(23,24)25)27-11-18-20(21(26)32)29-12-35-18/h2-3,8-10,12H,4-7,11H2,1H3,(H2,26,32)(H2,27,28,30)
• InChIKey: OLUJYISDMAEOJT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 91168680) is 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide is COc1cc(N2CCOCC2)ccc1Nc1cc(NCc2scnc2C(N)=O)c(C(F)(F)F)cn1.

What is the InChIKey of 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OLUJYISDMAEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-33-17-8-13(31-4-6-34-7-5-31)2-3-15(17)30-19-9-16(14(10-28-19)22(23,24)25)27-11-18-20(21(26)32)29-12-35-18/h2-3,8-10,12H,4-7,11H2,1H3,(H2,26,32)(H2,27,28,30).

What are the key properties of 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide?

5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).