6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate

C26H36F2N4O5S — CID 175187545

About 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate

6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate (PubChem CID 175187545) has the molecular formula C26H36F2N4O5S and a molecular weight of 554.66 g/mol. Its IUPAC name is 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate
• PubChem CID: 175187545
• Molecular Formula: C26H36F2N4O5S
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.24
• IUPAC Name: 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
• InChI: InChI=1S/C26H36F2N4O5S/c1-26(2,3)31-25(34)36-13-7-5-4-6-10-29-21(33)16-37-23-18(8-9-19(27)22(23)28)20-17-38-24(30-20)32-11-14-35-15-12-32/h8-9,17H,4-7,10-16H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: PBXMHBKDHFJVMM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate?

The IUPAC name of 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate (CID 175187545) is 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate.

What is the SMILES notation for 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate?

The canonical SMILES for 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.

What is the InChIKey of 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate?

The InChIKey is PBXMHBKDHFJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O5S/c1-26(2,3)31-25(34)36-13-7-5-4-6-10-29-21(33)16-37-23-18(8-9-19(27)22(23)28)20-17-38-24(30-20)32-11-14-35-15-12-32/h8-9,17H,4-7,10-16H2,1-3H3,(H,29,33)(H,31,34).

What are the key properties of 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate?

6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate has a molecular weight of 554.66 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl N-tert-butylcarbamate is sourced from PubChem (CID 175187545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).