5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C49H49F3N8O4S4 — CID 142149181

About 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 142149181) has the molecular formula C49H49F3N8O4S4 and a molecular weight of 999.24 g/mol. Its IUPAC name is 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
• PubChem CID: 142149181
• Molecular Formula: C49H49F3N8O4S4
• Molecular Weight: 999.24 g/mol
• Exact Mass: 998.27
• IUPAC Name: 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
• SMILES: CCOCCN(CCOCC)C(=O)c1cc(Sc2cnc(Nc3cccc(-c4ccc(Nc5ncc(Sc6ccc(C)c(C(=O)NCCc7cccc(C(F)(F)F)c7)c6)s5)nc4)n3)s2)ccc1C
• InChI: InChI=1S/C49H49F3N8O4S4/c1-5-63-23-21-60(22-24-64-6-2)46(62)39-27-37(17-14-32(39)4)66-44-30-56-48(68-44)59-42-12-8-11-40(57-42)34-15-18-41(54-28-34)58-47-55-29-43(67-47)65-36-16-13-31(3)38(26-36)45(61)53-20-19-33-9-7-10-35(25-33)49(50,51)52/h7-18,25-30H,5-6,19-24H2,1-4H3,(H,53,61)(H,54,55,58)(H,56,57,59)
• InChIKey: YNYUUDPLGDZMJR-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 143.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.24
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?

The IUPAC name of 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 142149181) is 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

What is the SMILES notation for 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?

The canonical SMILES for 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CCOCCN(CCOCC)C(=O)c1cc(Sc2cnc(Nc3cccc(-c4ccc(Nc5ncc(Sc6ccc(C)c(C(=O)NCCc7cccc(C(F)(F)F)c7)c6)s5)nc4)n3)s2)ccc1C.

What is the InChIKey of 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?

The InChIKey is YNYUUDPLGDZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49F3N8O4S4/c1-5-63-23-21-60(22-24-64-6-2)46(62)39-27-37(17-14-32(39)4)66-44-30-56-48(68-44)59-42-12-8-11-40(57-42)34-15-18-41(54-28-34)58-47-55-29-43(67-47)65-36-16-13-31(3)38(26-36)45(61)53-20-19-33-9-7-10-35(25-33)49(50,51)52/h7-18,25-30H,5-6,19-24H2,1-4H3,(H,53,61)(H,54,55,58)(H,56,57,59).

What are the key properties of 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?

5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 999.24 g/mol, XLogP of 11.97, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[5-[6-[[5-[3-[bis(2-ethoxyethyl)carbamoyl]-4-methylphenyl]sulfanyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 142149181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).