[4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid

C19H17ClN4O5 — CID 118166601

About [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid

[4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 118166601) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 118166601
• Molecular Formula: C19H17ClN4O5
• Molecular Weight: 416.82 g/mol
• Exact Mass: 416.09
• IUPAC Name: [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: NC(=O)CC(Cc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)no1)NC(=O)O
• InChI: InChI=1S/C19H17ClN4O5/c20-12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-23-17(29-24-18)10-13(9-16(21)25)22-19(26)27/h1-8,13,22H,9-10H2,(H2,21,25)(H,26,27)
• InChIKey: XBIAHWQKBKUWOD-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 140.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.82
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid (CID 118166601) is [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid is NC(=O)CC(Cc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)no1)NC(=O)O.

What is the InChIKey of [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is XBIAHWQKBKUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c20-12-3-7-15(8-4-12)28-14-5-1-11(2-6-14)18-23-17(29-24-18)10-13(9-16(21)25)22-19(26)27/h1-8,13,22H,9-10H2,(H2,21,25)(H,26,27).

What are the key properties of [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid?

[4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 416.82 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118166601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).