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

C24H32F2N4O5S — CID 154612143

IUPACtert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C24H32F2N4O5S/c1-24(2,3)35-23(32)28-9-5-4-8-27-19(31)14-34-21-16(6-7-17(25)20(21)26)18-15-36-22(29-18)30-10-12-33-13-11-30/h6-7,15H,4-5,8-14H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyNJMQQQBWRKGQEH-UHFFFAOYSA-N
MW526.61 g/mol
LogP3.72
Rot. Bonds10

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

tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate (PubChem CID 154612143) has the molecular formula C24H32F2N4O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate
PubChem CID154612143
Molecular FormulaC24H32F2N4O5S
Molecular Weight526.61 g/mol
Exact Mass526.21
IUPAC Nametert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIInChI=1S/C24H32F2N4O5S/c1-24(2,3)35-23(32)28-9-5-4-8-27-19(31)14-34-21-16(6-7-17(25)20(21)26)18-15-36-22(29-18)30-10-12-33-13-11-30/h6-7,15H,4-5,8-14H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyNJMQQQBWRKGQEH-UHFFFAOYSA-N
XLogP3.72
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.72
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-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate (CID 154612143) is tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate?
The InChIKey is NJMQQQBWRKGQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O5S/c1-24(2,3)35-23(32)28-9-5-4-8-27-19(31)14-34-21-16(6-7-17(25)20(21)26)18-15-36-22(29-18)30-10-12-33-13-11-30/h6-7,15H,4-5,8-14H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate has a molecular weight of 526.61 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]carbamate is sourced from PubChem (CID 154612143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).