tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate

C26H28N4O5S2 — CID 67614387

IUPACtert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C26H28N4O5S2/c1-25(2,3)35-23(31)18-34-22-7-4-6-20(16-22)26(27,37(32,33)24-28-13-15-36-24)17-19-8-10-21(11-9-19)30-14-5-12-29-30/h4-16H,17-18,27H2,1-3H3
InChIKeyAGLASHVQYSTRQG-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.88
Rot. Bonds9

About tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate

tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate (PubChem CID 67614387) has the molecular formula C26H28N4O5S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate
PubChem CID67614387
Molecular FormulaC26H28N4O5S2
Molecular Weight540.67 g/mol
Exact Mass540.15
IUPAC Nametert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C26H28N4O5S2/c1-25(2,3)35-23(31)18-34-22-7-4-6-20(16-22)26(27,37(32,33)24-28-13-15-36-24)17-19-8-10-21(11-9-19)30-14-5-12-29-30/h4-16H,17-18,27H2,1-3H3
InChIKeyAGLASHVQYSTRQG-UHFFFAOYSA-N
XLogP3.88
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate (CID 67614387) is tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(C(N)(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1.
What is the InChIKey of tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate?
The InChIKey is AGLASHVQYSTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S2/c1-25(2,3)35-23(31)18-34-22-7-4-6-20(16-22)26(27,37(32,33)24-28-13-15-36-24)17-19-8-10-21(11-9-19)30-14-5-12-29-30/h4-16H,17-18,27H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate?
tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate has a molecular weight of 540.67 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-(1,3-thiazol-2-ylsulfonyl)ethyl]phenoxy]acetate is sourced from PubChem (CID 67614387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).