[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate

C23H24N2O4S — CID 86911740

IUPAC[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCN(C(=O)C(C)(C)C)c1ccc(OC(=O)c2cccc(OCc3cscn3)c2)cc1
InChIInChI=1S/C23H24N2O4S/c1-23(2,3)22(27)25(4)18-8-10-19(11-9-18)29-21(26)16-6-5-7-20(12-16)28-13-17-14-30-15-24-17/h5-12,14-15H,13H2,1-4H3
InChIKeyAWVYPIIZPRLRDX-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.95
Rot. Bonds6

About [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate

[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 86911740) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID86911740
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESCN(C(=O)C(C)(C)C)c1ccc(OC(=O)c2cccc(OCc3cscn3)c2)cc1
InChIInChI=1S/C23H24N2O4S/c1-23(2,3)22(27)25(4)18-8-10-19(11-9-18)29-21(26)16-6-5-7-20(12-16)28-13-17-14-30-15-24-17/h5-12,14-15H,13H2,1-4H3
InChIKeyAWVYPIIZPRLRDX-UHFFFAOYSA-N
XLogP4.95
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 34806518
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55451441
(3-methylphenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55451662
N,2,2-trimethyl-N-[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]propanamide
CID 112827996
N-[(3S)-1-(dimethylamino)-4,4-dimethylpentan-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 95770520
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 134054636
3-(1,3-thiazol-4-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 27007482
N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27286556
(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 55451408
azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 39431921
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55777758

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate (CID 86911740) is [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate is CN(C(=O)C(C)(C)C)c1ccc(OC(=O)c2cccc(OCc3cscn3)c2)cc1.
What is the InChIKey of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is AWVYPIIZPRLRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-23(2,3)22(27)25(4)18-8-10-19(11-9-18)29-21(26)16-6-5-7-20(12-16)28-13-17-14-30-15-24-17/h5-12,14-15H,13H2,1-4H3.
What are the key properties of [4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 424.52 g/mol, XLogP of 4.95, 6 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] 3-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 86911740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).