[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate

C21H28N2O4S — CID 86964837

IUPAC[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(C)c1nc(CC(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)cs1
InChIInChI=1S/C21H28N2O4S/c1-7-26-14(2)19-22-15(13-28-19)12-18(24)27-17-10-8-16(9-11-17)23(6)20(25)21(3,4)5/h8-11,13-14H,7,12H2,1-6H3
InChIKeyRUBLLLLSFXNZNQ-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.40
Rot. Bonds7

About [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate

[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate (PubChem CID 86964837) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
PubChem CID86964837
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(C)c1nc(CC(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)cs1
InChIInChI=1S/C21H28N2O4S/c1-7-26-14(2)19-22-15(13-28-19)12-18(24)27-17-10-8-16(9-11-17)23(6)20(25)21(3,4)5/h8-11,13-14H,7,12H2,1-6H3
InChIKeyRUBLLLLSFXNZNQ-UHFFFAOYSA-N
XLogP4.40
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate (CID 86964837) is [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate is CCOC(C)c1nc(CC(=O)Oc2ccc(N(C)C(=O)C(C)(C)C)cc2)cs1.
What is the InChIKey of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is RUBLLLLSFXNZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-7-26-14(2)19-22-15(13-28-19)12-18(24)27-17-10-8-16(9-11-17)23(6)20(25)21(3,4)5/h8-11,13-14H,7,12H2,1-6H3.
What are the key properties of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate?
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 404.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86964837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).