N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide

C29H30N6O6S — CID 21358414

About N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide (PubChem CID 21358414) has the molecular formula C29H30N6O6S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide
• PubChem CID: 21358414
• Molecular Formula: C29H30N6O6S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)C(=O)C5=CCCCC5)ccc4C)no3)s2)cc(OC)c1OC
• InChI: InChI=1S/C29H30N6O6S/c1-15-10-11-17(31-27(37)22(36)16-8-6-5-7-9-16)12-19(15)26-34-28(41-35-26)24-25(30)33-29(42-24)32-18-13-20(38-2)23(40-4)21(14-18)39-3/h8,10-14H,5-7,9,30H2,1-4H3,(H,31,37)(H,32,33)
• InChIKey: NEQRYSKQQLNJKL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 163.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide?

The IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide (CID 21358414) is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide.

What is the SMILES notation for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide?

The canonical SMILES for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)C(=O)C5=CCCCC5)ccc4C)no3)s2)cc(OC)c1OC.

What is the InChIKey of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide?

The InChIKey is NEQRYSKQQLNJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6S/c1-15-10-11-17(31-27(37)22(36)16-8-6-5-7-9-16)12-19(15)26-34-28(41-35-26)24-25(30)33-29(42-24)32-18-13-20(38-2)23(40-4)21(14-18)39-3/h8,10-14H,5-7,9,30H2,1-4H3,(H,31,37)(H,32,33).

What are the key properties of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide?

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide has a molecular weight of 590.66 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]-2-(cyclohexen-1-yl)-2-oxoacetamide is sourced from PubChem (CID 21358414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).