1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea

C24H28N6O2 — CID 143052535

About 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea

1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea (PubChem CID 143052535) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea
• PubChem CID: 143052535
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea
• SMILES: C/N=C(\C=C(/C)C(C)(C)C)NC(=O)Nc1ccc(-c2nc(-c3ncccc3C)no2)cc1
• InChI: InChI=1S/C24H28N6O2/c1-15-8-7-13-26-20(15)21-29-22(32-30-21)17-9-11-18(12-10-17)27-23(31)28-19(25-6)14-16(2)24(3,4)5/h7-14H,1-6H3,(H2,25,27,28,31)/b16-14+
• InChIKey: JLPFAELGRBENSA-JQIJEIRASA-N
• XLogP: 5.25
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea?

The IUPAC name of 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea (CID 143052535) is 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea.

What is the SMILES notation for 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea?

The canonical SMILES for 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea is C/N=C(\C=C(/C)C(C)(C)C)NC(=O)Nc1ccc(-c2nc(-c3ncccc3C)no2)cc1.

What is the InChIKey of 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea?

The InChIKey is JLPFAELGRBENSA-JQIJEIRASA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15-8-7-13-26-20(15)21-29-22(32-30-21)17-9-11-18(12-10-17)27-23(31)28-19(25-6)14-16(2)24(3,4)5/h7-14H,1-6H3,(H2,25,27,28,31)/b16-14+.

What are the key properties of 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea?

1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea has a molecular weight of 432.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-[N-methyl-C-[(E)-2,3,3-trimethylbut-1-enyl]carbonimidoyl]urea is sourced from PubChem (CID 143052535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).