2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C22H23F3N6O4S2 — CID 117076405

About 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076405) has the molecular formula C22H23F3N6O4S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117076405
• Molecular Formula: C22H23F3N6O4S2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CSc1nc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(C(N)=O)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22N6O2S2.C2HF3O2/c1-29-20-25-19(17(30-20)18(21)27)24-14-6-7-22-16(12-14)23-13-2-4-15(5-3-13)26-8-10-28-11-9-26;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H2,21,27)(H2,22,23,24);(H,6,7)
• InChIKey: MWNGVKWLTNILQP-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 117076405) is 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CSc1nc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(C(N)=O)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MWNGVKWLTNILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2.C2HF3O2/c1-29-20-25-19(17(30-20)18(21)27)24-14-6-7-22-16(12-14)23-13-2-4-15(5-3-13)26-8-10-28-11-9-26;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H2,21,27)(H2,22,23,24);(H,6,7).

What are the key properties of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.59 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).