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

C24H24F3N9O2S — CID 68641297

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

1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 68641297) has the molecular formula C24H24F3N9O2S and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 68641297
• Molecular Formula: C24H24F3N9O2S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.17
• IUPAC Name: 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(N4CCN(C)CC4)o3)c2)cn1
• InChI: InChI=1S/C24H24F3N9O2S/c1-3-29-22(37)32-19-9-16(21-31-18(13-39-21)24(25,26)27)17(12-30-19)14-8-15(11-28-10-14)20-33-34-23(38-20)36-6-4-35(2)5-7-36/h8-13H,3-7H2,1-2H3,(H2,29,30,32,37)
• InChIKey: YFWCVHNRBQPNIS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 68641297) is 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(N4CCN(C)CC4)o3)c2)cn1.

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

The InChIKey is YFWCVHNRBQPNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O2S/c1-3-29-22(37)32-19-9-16(21-31-18(13-39-21)24(25,26)27)17(12-30-19)14-8-15(11-28-10-14)20-33-34-23(38-20)36-6-4-35(2)5-7-36/h8-13H,3-7H2,1-2H3,(H2,29,30,32,37).

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

1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 559.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68641297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).