1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea

C26H33F3N8OS — CID 143855016

About 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea

1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea (PubChem CID 143855016) has the molecular formula C26H33F3N8OS and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea
• PubChem CID: 143855016
• Molecular Formula: C26H33F3N8OS
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNCCN3CCN(C)CC3)s2)c(-c2cncc(C)c2)cn1
• InChI: InChI=1S/C26H33F3N8OS/c1-4-32-25(38)34-22-12-19(20(15-33-22)18-11-17(2)13-31-14-18)24-35-23(26(27,28)29)21(39-24)16-30-5-6-37-9-7-36(3)8-10-37/h11-15,30H,4-10,16H2,1-3H3,(H2,32,33,34,38)
• InChIKey: BASWUWBFWCKRDF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea?

The IUPAC name of 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea (CID 143855016) is 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNCCN3CCN(C)CC3)s2)c(-c2cncc(C)c2)cn1.

What is the InChIKey of 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea?

The InChIKey is BASWUWBFWCKRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N8OS/c1-4-32-25(38)34-22-12-19(20(15-33-22)18-11-17(2)13-31-14-18)24-35-23(26(27,28)29)21(39-24)16-30-5-6-37-9-7-36(3)8-10-37/h11-15,30H,4-10,16H2,1-3H3,(H2,32,33,34,38).

What are the key properties of 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea?

1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea has a molecular weight of 562.67 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea is sourced from PubChem (CID 143855016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).