tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate

C28H40F2N4O5S — CID 171565050

About tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate

tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate (PubChem CID 171565050) has the molecular formula C28H40F2N4O5S and a molecular weight of 582.71 g/mol. Its IUPAC name is tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate
• PubChem CID: 171565050
• Molecular Formula: C28H40F2N4O5S
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.27
• IUPAC Name: tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
• InChI: InChI=1S/C28H40F2N4O5S/c1-28(2,3)39-27(36)32-13-9-7-5-4-6-8-12-31-23(35)18-38-25-20(10-11-21(29)24(25)30)22-19-40-26(33-22)34-14-16-37-17-15-34/h10-11,19H,4-9,12-18H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: KAMYXJHNZDJIOI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.29
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 tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate?

The IUPAC name of tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate (CID 171565050) is tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate?

The canonical SMILES for tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.

What is the InChIKey of tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate?

The InChIKey is KAMYXJHNZDJIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O5S/c1-28(2,3)39-27(36)32-13-9-7-5-4-6-8-12-31-23(35)18-38-25-20(10-11-21(29)24(25)30)22-19-40-26(33-22)34-14-16-37-17-15-34/h10-11,19H,4-9,12-18H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate?

tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate has a molecular weight of 582.71 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]octyl]carbamate is sourced from PubChem (CID 171565050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).