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

C18H17N3O4S2 — CID 24652139

IUPAC[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2ccc(SCc3cscn3)cc2)on1
InChIInChI=1S/C18H17N3O4S2/c1-11-7-16(25-21-11)20-17(22)12(2)24-18(23)13-3-5-15(6-4-13)27-9-14-8-26-10-19-14/h3-8,10,12H,9H2,1-2H3,(H,20,22)
InChIKeyDQERNQCIEZDDEC-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.92
Rot. Bonds7

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

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 24652139) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID24652139
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2ccc(SCc3cscn3)cc2)on1
InChIInChI=1S/C18H17N3O4S2/c1-11-7-16(25-21-11)20-17(22)12(2)24-18(23)13-3-5-15(6-4-13)27-9-14-8-26-10-19-14/h3-8,10,12H,9H2,1-2H3,(H,20,22)
InChIKeyDQERNQCIEZDDEC-UHFFFAOYSA-N
XLogP3.92
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18170167
[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] imidazo[1,2-a]pyridine-6-carboxylate
CID 95315012
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 46545403
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55487884
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042716
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55516623
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046911
N-(2-methyl-6-propan-2-ylphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630594
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 42933588
N-(5-methyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630692
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042712
N-(4-fluoro-2-methylphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630722

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 24652139) is [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is Cc1cc(NC(=O)C(C)OC(=O)c2ccc(SCc3cscn3)cc2)on1.
What is the InChIKey of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is DQERNQCIEZDDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-11-7-16(25-21-11)20-17(22)12(2)24-18(23)13-3-5-15(6-4-13)27-9-14-8-26-10-19-14/h3-8,10,12H,9H2,1-2H3,(H,20,22).
What are the key properties of [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 403.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 24652139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).