N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide

C26H30ClN5O4 — CID 144905878

About N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide

N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide (PubChem CID 144905878) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide
• PubChem CID: 144905878
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide
• SMILES: CN/C(C)=C(/NC(=O)CC(C)(C)Cc1noc(-c2cc(Cl)ccc2OC)n1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C26H30ClN5O4/c1-16(28-4)23(24(34)29-18-9-7-6-8-10-18)31-22(33)15-26(2,3)14-21-30-25(36-32-21)19-13-17(27)11-12-20(19)35-5/h6-13,28H,14-15H2,1-5H3,(H,29,34)(H,31,33)/b23-16+
• InChIKey: NCBLTIFFTFYXCV-XQNSMLJCSA-N
• XLogP: 4.56
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
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-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide (CID 144905878) is N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide is CN/C(C)=C(/NC(=O)CC(C)(C)Cc1noc(-c2cc(Cl)ccc2OC)n1)C(=O)Nc1ccccc1.

What is the InChIKey of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide?

The InChIKey is NCBLTIFFTFYXCV-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-16(28-4)23(24(34)29-18-9-7-6-8-10-18)31-22(33)15-26(2,3)14-21-30-25(36-32-21)19-13-17(27)11-12-20(19)35-5/h6-13,28H,14-15H2,1-5H3,(H,29,34)(H,31,33)/b23-16+.

What are the key properties of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide?

N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide has a molecular weight of 512.01 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-4-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 144905878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).