(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

C25H28N4O6 — CID 55754096

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55754096) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 55754096
• Molecular Formula: C25H28N4O6
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.20
• IUPAC Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(C(=O)c3cc(C)no3)CC2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C25H28N4O6/c1-16-13-23(35-26-16)25(31)29-11-9-28(10-12-29)24(30)8-6-19-5-7-21(22(14-19)32-4)33-15-20-17(2)27-34-18(20)3/h5-8,13-14H,9-12,15H2,1-4H3/b8-6+
• InChIKey: BROGZPLDUZMMTE-SOFGYWHQSA-N
• XLogP: 3.17
• TPSA: 111.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 55754096) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(C(=O)c3cc(C)no3)CC2)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BROGZPLDUZMMTE-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16-13-23(35-26-16)25(31)29-11-9-28(10-12-29)24(30)8-6-19-5-7-21(22(14-19)32-4)33-15-20-17(2)27-34-18(20)3/h5-8,13-14H,9-12,15H2,1-4H3/b8-6+.

What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 480.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55754096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).