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

C25H24F3N7O4S — CID 68672533

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

1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 68672533) has the molecular formula C25H24F3N7O4S and a molecular weight of 575.57 g/mol. Its IUPAC name is 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
• PubChem CID: 68672533
• Molecular Formula: C25H24F3N7O4S
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.16
• IUPAC Name: 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2OC2CCCCC2)cn1
• InChI: InChI=1S/C25H24F3N7O4S/c1-2-29-23(36)33-19-9-16(22-32-18(12-40-22)25(26,27)28)17(11-30-19)15-8-13(20-34-35-24(37)39-20)10-31-21(15)38-14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,35,37)(H2,29,30,33,36)
• InChIKey: XWAAGPZPSSISBP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 147.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (CID 68672533) is 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

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

The canonical SMILES for 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2OC2CCCCC2)cn1.

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

The InChIKey is XWAAGPZPSSISBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O4S/c1-2-29-23(36)33-19-9-16(22-32-18(12-40-22)25(26,27)28)17(11-30-19)15-8-13(20-34-35-24(37)39-20)10-31-21(15)38-14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,35,37)(H2,29,30,33,36).

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

1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 575.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-cyclohexyloxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 68672533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).