N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide

C25H22N4O5 — CID 100588598

About N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 100588598) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
• PubChem CID: 100588598
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide
• SMILES: COc1cccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3C)n2)c1
• InChI: InChI=1S/C25H22N4O5/c1-16-7-3-4-11-20(16)24(30)27-21(14-19-10-6-12-33-19)25(31)26-15-22-28-23(29-34-22)17-8-5-9-18(13-17)32-2/h3-14H,15H2,1-2H3,(H,26,31)(H,27,30)/b21-14-
• InChIKey: UMWHAWTWCCZLOZ-STZFKDTASA-N
• XLogP: 3.73
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide (CID 100588598) is N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide is COc1cccc(-c2noc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3C)n2)c1.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

The InChIKey is UMWHAWTWCCZLOZ-STZFKDTASA-N. The full InChI is InChI=1S/C25H22N4O5/c1-16-7-3-4-11-20(16)24(30)27-21(14-19-10-6-12-33-19)25(31)26-15-22-28-23(29-34-22)17-8-5-9-18(13-17)32-2/h3-14H,15H2,1-2H3,(H,26,31)(H,27,30)/b21-14-.

What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide?

N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 458.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxoprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100588598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).