5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C27H32N6O3 — CID 162725166

About 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 162725166) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 162725166
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: C=CC(=O)N1CCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)CC1
• InChI: InChI=1S/C27H32N6O3/c1-6-23(34)33-13-11-32(12-14-33)22-17-28-10-9-21(22)19-7-8-20(18(2)15-19)16-29-25(35)24-30-26(36-31-24)27(3,4)5/h6-10,15,17H,1,11-14,16H2,2-5H3,(H,29,35)
• InChIKey: IUSZISABOHBTFU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
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 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 162725166) is 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N1CCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)CC1.

What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is IUSZISABOHBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-6-23(34)33-13-11-32(12-14-33)22-17-28-10-9-21(22)19-7-8-20(18(2)15-19)16-29-25(35)24-30-26(36-31-24)27(3,4)5/h6-10,15,17H,1,11-14,16H2,2-5H3,(H,29,35).

What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-methyl-4-[3-(4-prop-2-enoylpiperazin-1-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 162725166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).