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

C23H20F3N7O3S — CID 67289812

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

1-cyclohexyl-3-[5-[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 67289812) has the molecular formula C23H20F3N7O3S and a molecular weight of 531.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-[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-cyclohexyl-3-[5-[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: 67289812
• Molecular Formula: C23H20F3N7O3S
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.13
• IUPAC Name: 1-cyclohexyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• SMILES: O=C(Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1)NC1CCCCC1
• InChI: InChI=1S/C23H20F3N7O3S/c24-23(25,26)17-11-37-20(30-17)15-7-18(31-21(34)29-14-4-2-1-3-5-14)28-10-16(15)12-6-13(9-27-8-12)19-32-33-22(35)36-19/h6-11,14H,1-5H2,(H,33,35)(H2,28,29,31,34)
• InChIKey: AHKVABCNIMTOCC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[5-[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-cyclohexyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67289812) is 1-cyclohexyl-3-[5-[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-cyclohexyl-3-[5-[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-cyclohexyl-3-[5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is O=C(Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1)NC1CCCCC1.

What is the InChIKey of 1-cyclohexyl-3-[5-[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 AHKVABCNIMTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3S/c24-23(25,26)17-11-37-20(30-17)15-7-18(31-21(34)29-14-4-2-1-3-5-14)28-10-16(15)12-6-13(9-27-8-12)19-32-33-22(35)36-19/h6-11,14H,1-5H2,(H,33,35)(H2,28,29,31,34).

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

1-cyclohexyl-3-[5-[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 531.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[5-[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 67289812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).