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

C21H18F3N7O3S — CID 67288723

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

1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 67288723) has the molecular formula C21H18F3N7O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 67288723
• Molecular Formula: C21H18F3N7O3S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-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(-c2cc(-c3n[nH]c(=O)o3)cnc2CC)cn1
• InChI: InChI=1S/C21H18F3N7O3S/c1-3-14-11(5-10(7-26-14)17-30-31-20(33)34-17)13-8-27-16(29-19(32)25-4-2)6-12(13)18-28-15(9-35-18)21(22,23)24/h5-9H,3-4H2,1-2H3,(H,31,33)(H2,25,27,29,32)
• InChIKey: XHTUFBJCGJCFLE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67288723) is 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-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(-c2cc(-c3n[nH]c(=O)o3)cnc2CC)cn1.

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

The InChIKey is XHTUFBJCGJCFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3S/c1-3-14-11(5-10(7-26-14)17-30-31-20(33)34-17)13-8-27-16(29-19(32)25-4-2)6-12(13)18-28-15(9-35-18)21(22,23)24/h5-9H,3-4H2,1-2H3,(H,31,33)(H2,25,27,29,32).

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

1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 505.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-ethyl-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 67288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).