2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide

C26H24Cl3N5O2 — CID 11489645

About 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide

2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide (PubChem CID 11489645) has the molecular formula C26H24Cl3N5O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
• PubChem CID: 11489645
• Molecular Formula: C26H24Cl3N5O2
• Molecular Weight: 544.87 g/mol
• Exact Mass: 543.10
• IUPAC Name: 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
• SMILES: O=C(Nc1cccc(C2CC(c3c(Cl)cccc3N3CCN(c4cccnc4)CC3)=NO2)c1)C(Cl)Cl
• InChI: InChI=1S/C26H24Cl3N5O2/c27-20-7-2-8-22(34-12-10-33(11-13-34)19-6-3-9-30-16-19)24(20)21-15-23(36-32-21)17-4-1-5-18(14-17)31-26(35)25(28)29/h1-9,14,16,23,25H,10-13,15H2,(H,31,35)
• InChIKey: GFFJPTBCRKWTEU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.87
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?

The IUPAC name of 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide (CID 11489645) is 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide.

What is the SMILES notation for 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?

The canonical SMILES for 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide is O=C(Nc1cccc(C2CC(c3c(Cl)cccc3N3CCN(c4cccnc4)CC3)=NO2)c1)C(Cl)Cl.

What is the InChIKey of 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?

The InChIKey is GFFJPTBCRKWTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N5O2/c27-20-7-2-8-22(34-12-10-33(11-13-34)19-6-3-9-30-16-19)24(20)21-15-23(36-32-21)17-4-1-5-18(14-17)31-26(35)25(28)29/h1-9,14,16,23,25H,10-13,15H2,(H,31,35).

What are the key properties of 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide?

2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide has a molecular weight of 544.87 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 11489645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).