[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C19H19N3O4S2 — CID 42894160

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H19N3O4S2/c1-3-15(18(23)21-17-8-12(2)26-22-17)25-19(24)14-6-4-5-7-16(14)28-10-13-9-27-11-20-13/h4-9,11,15H,3,10H2,1-2H3,(H,21,22,23)
InChIKeyVAIDVYXIIAHXNP-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.31
Rot. Bonds8

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 42894160) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID42894160
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H19N3O4S2/c1-3-15(18(23)21-17-8-12(2)26-22-17)25-19(24)14-6-4-5-7-16(14)28-10-13-9-27-11-20-13/h4-9,11,15H,3,10H2,1-2H3,(H,21,22,23)
InChIKeyVAIDVYXIIAHXNP-UHFFFAOYSA-N
XLogP4.31
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 24526366
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(difluoromethoxy)benzoate
CID 18100896
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55558078
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(phenoxymethyl)benzoate
CID 24527017
(3,5-dimethylphenyl)methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18206166
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
CID 46683493
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 42894160) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is VAIDVYXIIAHXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-3-15(18(23)21-17-8-12(2)26-22-17)25-19(24)14-6-4-5-7-16(14)28-10-13-9-27-11-20-13/h4-9,11,15H,3,10H2,1-2H3,(H,21,22,23).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 42894160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).