3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide

C25H30ClN3O6 — CID 141302166

About 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide

3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide (PubChem CID 141302166) has the molecular formula C25H30ClN3O6 and a molecular weight of 503.98 g/mol. Its IUPAC name is 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide
• PubChem CID: 141302166
• Molecular Formula: C25H30ClN3O6
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.18
• IUPAC Name: 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide
• SMILES: COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(Cl)C(N)C(C)C
• InChI: InChI=1S/C25H30ClN3O6/c1-13(2)22(27)21(26)25(30)29-17-9-14(7-8-18(17)31-3)16-12-28-35-23(16)15-10-19(32-4)24(34-6)20(11-15)33-5/h7-13,21-22H,27H2,1-6H3,(H,29,30)
• InChIKey: OTLGFWVRQKHSCO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 118.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide?

The IUPAC name of 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide (CID 141302166) is 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide.

What is the SMILES notation for 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide?

The canonical SMILES for 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide is COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(Cl)C(N)C(C)C.

What is the InChIKey of 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide?

The InChIKey is OTLGFWVRQKHSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6/c1-13(2)22(27)21(26)25(30)29-17-9-14(7-8-18(17)31-3)16-12-28-35-23(16)15-10-19(32-4)24(34-6)20(11-15)33-5/h7-13,21-22H,27H2,1-6H3,(H,29,30).

What are the key properties of 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide?

3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide has a molecular weight of 503.98 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 141302166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).