(E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one

C23H25FN4O3 — CID 87982666

About (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one

(E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one (PubChem CID 87982666) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
• PubChem CID: 87982666
• Molecular Formula: C23H25FN4O3
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.19
• IUPAC Name: (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
• SMILES: COc1cc2nonc2cc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
• InChI: InChI=1S/C23H25FN4O3/c1-15-13-28(16(2)12-27(15)14-17-4-7-19(24)8-5-17)23(29)9-6-18-10-20-21(26-31-25-20)11-22(18)30-3/h4-11,15-16H,12-14H2,1-3H3/b9-6+/t15-,16+/m1/s1
• InChIKey: FPHGDHGSZWNWSX-GRLYAWNKSA-N
• XLogP: 3.51
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one (CID 87982666) is (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one is COc1cc2nonc2cc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C.

What is the InChIKey of (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?

The InChIKey is FPHGDHGSZWNWSX-GRLYAWNKSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-13-28(16(2)12-27(15)14-17-4-7-19(24)8-5-17)23(29)9-6-18-10-20-21(26-31-25-20)11-22(18)30-3/h4-11,15-16H,12-14H2,1-3H3/b9-6+/t15-,16+/m1/s1.

What are the key properties of (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?

(E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one has a molecular weight of 424.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one is sourced from PubChem (CID 87982666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).