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

C20H18F3N7O4S — CID 68639705

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

1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea (PubChem CID 68639705) has the molecular formula C20H18F3N7O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea
• PubChem CID: 68639705
• Molecular Formula: C20H18F3N7O4S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.11
• IUPAC Name: 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(C2=NC(OC)(C(F)(F)F)CS2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
• InChI: InChI=1S/C20H18F3N7O4S/c1-3-25-17(31)27-14-5-12(16-28-19(33-2,9-35-16)20(21,22)23)13(8-26-14)10-4-11(7-24-6-10)15-29-30-18(32)34-15/h4-8H,3,9H2,1-2H3,(H,30,32)(H2,25,26,27,31)
• InChIKey: LFCDMTLRAQHTTK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 147.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea (CID 68639705) is 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(C2=NC(OC)(C(F)(F)F)CS2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1.

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

The InChIKey is LFCDMTLRAQHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O4S/c1-3-25-17(31)27-14-5-12(16-28-19(33-2,9-35-16)20(21,22)23)13(8-26-14)10-4-11(7-24-6-10)15-29-30-18(32)34-15/h4-8H,3,9H2,1-2H3,(H,30,32)(H2,25,26,27,31).

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

1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea has a molecular weight of 509.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-methoxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea is sourced from PubChem (CID 68639705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).