1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea

C23H18ClFN4O2 — CID 28914854

About 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea

1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 28914854) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
• PubChem CID: 28914854
• Molecular Formula: C23H18ClFN4O2
• Molecular Weight: 436.87 g/mol
• Exact Mass: 436.11
• IUPAC Name: 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1F
• InChI: InChI=1S/C23H18ClFN4O2/c1-14-11-12-16(13-19(14)25)26-23(30)27-20(15-7-3-2-4-8-15)22-29-28-21(31-22)17-9-5-6-10-18(17)24/h2-13,20H,1H3,(H2,26,27,30)/t20-/m0/s1
• InChIKey: XAAOOKAGQFMRPF-FQEVSTJZSA-N
• XLogP: 5.75
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.87
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea?

The IUPAC name of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea (CID 28914854) is 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea.

What is the SMILES notation for 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea?

The canonical SMILES for 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1F.

What is the InChIKey of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea?

The InChIKey is XAAOOKAGQFMRPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-14-11-12-16(13-19(14)25)26-23(30)27-20(15-7-3-2-4-8-15)22-29-28-21(31-22)17-9-5-6-10-18(17)24/h2-13,20H,1H3,(H2,26,27,30)/t20-/m0/s1.

What are the key properties of 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea?

1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 436.87 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 28914854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).