tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate

C21H28N2O4S — CID 162360599

IUPACtert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate
SMILESCc1ccc(-c2csc(N3CCOCC3)n2)c(OCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H28N2O4S/c1-14-6-7-16(17-13-28-20(22-17)23-8-10-25-11-9-23)19(15(14)2)26-12-18(24)27-21(3,4)5/h6-7,13H,8-12H2,1-5H3
InChIKeyORCZAPWZUNHLBN-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate

tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate (PubChem CID 162360599) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate
PubChem CID162360599
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nametert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate
SMILESCc1ccc(-c2csc(N3CCOCC3)n2)c(OCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H28N2O4S/c1-14-6-7-16(17-13-28-20(22-17)23-8-10-25-11-9-23)19(15(14)2)26-12-18(24)27-21(3,4)5/h6-7,13H,8-12H2,1-5H3
InChIKeyORCZAPWZUNHLBN-UHFFFAOYSA-N
XLogP3.98
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate (CID 162360599) is tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate is Cc1ccc(-c2csc(N3CCOCC3)n2)c(OCC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate?
The InChIKey is ORCZAPWZUNHLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-6-7-16(17-13-28-20(22-17)23-8-10-25-11-9-23)19(15(14)2)26-12-18(24)27-21(3,4)5/h6-7,13H,8-12H2,1-5H3.
What are the key properties of tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate?
tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate has a molecular weight of 404.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetate is sourced from PubChem (CID 162360599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).