N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide

C27H34FN5O3 — CID 166977128

About N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide

N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide (PubChem CID 166977128) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide.

Molecular Properties

• Compound Name: N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide
• PubChem CID: 166977128
• Molecular Formula: C27H34FN5O3
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.26
• IUPAC Name: N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide
• SMILES: C=C(F)CCC(=O)N(CCCCCc1nc(C(C)(C)C)no1)c1cccc(-c2ncc(OC)cn2)c1
• InChI: InChI=1S/C27H34FN5O3/c1-19(28)13-14-24(34)33(15-8-6-7-12-23-31-26(32-36-23)27(2,3)4)21-11-9-10-20(16-21)25-29-17-22(35-5)18-30-25/h9-11,16-18H,1,6-8,12-15H2,2-5H3
• InChIKey: ZAVRICDMNFFQGW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 94.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide?

The IUPAC name of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide (CID 166977128) is N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide.

What is the SMILES notation for N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide?

The canonical SMILES for N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide is C=C(F)CCC(=O)N(CCCCCc1nc(C(C)(C)C)no1)c1cccc(-c2ncc(OC)cn2)c1.

What is the InChIKey of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide?

The InChIKey is ZAVRICDMNFFQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-19(28)13-14-24(34)33(15-8-6-7-12-23-31-26(32-36-23)27(2,3)4)21-11-9-10-20(16-21)25-29-17-22(35-5)18-30-25/h9-11,16-18H,1,6-8,12-15H2,2-5H3.

What are the key properties of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide?

N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide has a molecular weight of 495.60 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide is sourced from PubChem (CID 166977128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).