1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea

C22H18ClN5O2S — CID 68663676

About 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea

1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea (PubChem CID 68663676) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 68663676
• Molecular Formula: C22H18ClN5O2S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.09
• IUPAC Name: 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea
• SMILES: O=C(NCc1ccccc1)Nc1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)ccn1
• InChI: InChI=1S/C22H18ClN5O2S/c23-18-8-6-16(7-9-18)14-31-22-28-27-20(30-22)17-10-11-24-19(12-17)26-21(29)25-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,24,25,26,29)
• InChIKey: JSOQHZHXTSNLRI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea?

The IUPAC name of 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea (CID 68663676) is 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea is O=C(NCc1ccccc1)Nc1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)ccn1.

What is the InChIKey of 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea?

The InChIKey is JSOQHZHXTSNLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c23-18-8-6-16(7-9-18)14-31-22-28-27-20(30-22)17-10-11-24-19(12-17)26-21(29)25-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,24,25,26,29).

What are the key properties of 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea?

1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 451.94 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68663676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).