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

C26H36F2N4O5S — CID 154612138

IUPACtert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C26H36F2N4O5S/c1-26(2,3)37-25(34)30-11-7-5-4-6-10-29-21(33)16-36-23-18(8-9-19(27)22(23)28)20-17-38-24(31-20)32-12-14-35-15-13-32/h8-9,17H,4-7,10-16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyFVFDZAHWIMHKDO-UHFFFAOYSA-N
MW554.66 g/mol
LogP4.51
Rot. Bonds12

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

tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate (PubChem CID 154612138) has the molecular formula C26H36F2N4O5S and a molecular weight of 554.66 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate
PubChem CID154612138
Molecular FormulaC26H36F2N4O5S
Molecular Weight554.66 g/mol
Exact Mass554.24
IUPAC Nametert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C26H36F2N4O5S/c1-26(2,3)37-25(34)30-11-7-5-4-6-10-29-21(33)16-36-23-18(8-9-19(27)22(23)28)20-17-38-24(31-20)32-12-14-35-15-13-32/h8-9,17H,4-7,10-16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyFVFDZAHWIMHKDO-UHFFFAOYSA-N
XLogP4.51
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate (CID 154612138) is tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate?
The InChIKey is FVFDZAHWIMHKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O5S/c1-26(2,3)37-25(34)30-11-7-5-4-6-10-29-21(33)16-36-23-18(8-9-19(27)22(23)28)20-17-38-24(31-20)32-12-14-35-15-13-32/h8-9,17H,4-7,10-16H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate 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 tert-butyl N-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 154612138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).