6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide

C25H31ClN4O6 — CID 149058195

About 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide

6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide (PubChem CID 149058195) has the molecular formula C25H31ClN4O6 and a molecular weight of 519.00 g/mol. Its IUPAC name is 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide
• PubChem CID: 149058195
• Molecular Formula: C25H31ClN4O6
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.19
• IUPAC Name: 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide
• SMILES: COc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(CCCCN)NCl
• InChI: InChI=1S/C25H31ClN4O6/c1-32-20-9-8-15(11-19(20)28-25(31)18(29-26)7-5-6-10-27)17-14-36-30-23(17)16-12-21(33-2)24(35-4)22(13-16)34-3/h8-9,11-14,18,29H,5-7,10,27H2,1-4H3,(H,28,31)
• InChIKey: QLGHZPFKHNVHFJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 130.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide?

The IUPAC name of 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide (CID 149058195) is 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide.

What is the SMILES notation for 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide?

The canonical SMILES for 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide is COc1ccc(-c2conc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(CCCCN)NCl.

What is the InChIKey of 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide?

The InChIKey is QLGHZPFKHNVHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O6/c1-32-20-9-8-15(11-19(20)28-25(31)18(29-26)7-5-6-10-27)17-14-36-30-23(17)16-12-21(33-2)24(35-4)22(13-16)34-3/h8-9,11-14,18,29H,5-7,10,27H2,1-4H3,(H,28,31).

What are the key properties of 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide?

6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide has a molecular weight of 519.00 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-(chloroamino)-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]hexanamide is sourced from PubChem (CID 149058195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).