3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one

C25H26Cl2N4O4 — CID 155223656

About 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one

3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 155223656) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 155223656
• Molecular Formula: C25H26Cl2N4O4
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.13
• IUPAC Name: 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one
• SMILES: CCCN(COCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)c1ccc(C2NOC(=O)N2)cc1
• InChI: InChI=1S/C25H26Cl2N4O4/c1-2-12-31(17-10-8-16(9-11-17)24-28-25(32)35-30-24)14-33-13-18-22(29-34-23(18)15-6-7-15)21-19(26)4-3-5-20(21)27/h3-5,8-11,15,24,30H,2,6-7,12-14H2,1H3,(H,28,32)
• InChIKey: ONRSXEDZBPLLQH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one (CID 155223656) is 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one is CCCN(COCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)c1ccc(C2NOC(=O)N2)cc1.

What is the InChIKey of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is ONRSXEDZBPLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-2-12-31(17-10-8-16(9-11-17)24-28-25(32)35-30-24)14-33-13-18-22(29-34-23(18)15-6-7-15)21-19(26)4-3-5-20(21)27/h3-5,8-11,15,24,30H,2,6-7,12-14H2,1H3,(H,28,32).

What are the key properties of 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one?

3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 517.41 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 155223656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).