[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate

C23H24N2O3S — CID 4689295

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
SMILESCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H24N2O3S/c1-15(28-21(27)17-10-12-18(13-11-17)23(2,3)4)20(26)25-22-24-19(14-29-22)16-8-6-5-7-9-16/h5-15H,1-4H3,(H,24,25,26)
InChIKeyLZEJHUNWOYGRDY-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.29
Rot. Bonds5

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate (PubChem CID 4689295) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
PubChem CID4689295
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
SMILESCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H24N2O3S/c1-15(28-21(27)17-10-12-18(13-11-17)23(2,3)4)20(26)25-22-24-19(14-29-22)16-8-6-5-7-9-16/h5-15H,1-4H3,(H,24,25,26)
InChIKeyLZEJHUNWOYGRDY-UHFFFAOYSA-N
XLogP5.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 42966355
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7228998
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 3668963
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759589
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18292999
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2H-chromene-3-carboxylate
CID 8742766

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate (CID 4689295) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate is CC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate?
The InChIKey is LZEJHUNWOYGRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15(28-21(27)17-10-12-18(13-11-17)23(2,3)4)20(26)25-22-24-19(14-29-22)16-8-6-5-7-9-16/h5-15H,1-4H3,(H,24,25,26).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 4689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).