[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate

C17H17N3O4S — CID 18170123

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCCC(OC(=O)c1sccc1-n1cccc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C17H17N3O4S/c1-3-13(16(21)18-14-10-11(2)24-19-14)23-17(22)15-12(6-9-25-15)20-7-4-5-8-20/h4-10,13H,3H2,1-2H3,(H,18,19,21)
InChIKeyAMKSUYXNTIQLDF-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.41
Rot. Bonds6

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 18170123) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID18170123
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCCC(OC(=O)c1sccc1-n1cccc1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C17H17N3O4S/c1-3-13(16(21)18-14-10-11(2)24-19-14)23-17(22)15-12(6-9-25-15)20-7-4-5-8-20/h4-10,13H,3H2,1-2H3,(H,18,19,21)
InChIKeyAMKSUYXNTIQLDF-UHFFFAOYSA-N
XLogP3.41
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[(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] 2-(methylamino)benzoate
CID 16572251
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 46645593
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605681
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063523
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(difluoromethoxy)benzoate
CID 18100896
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-thiophen-3-ylpropanoate
CID 46645264
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 5-bromopyridine-3-carboxylate
CID 17397365
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)acetate
CID 118265067

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 18170123) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate is CCC(OC(=O)c1sccc1-n1cccc1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is AMKSUYXNTIQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-13(16(21)18-14-10-11(2)24-19-14)23-17(22)15-12(6-9-25-15)20-7-4-5-8-20/h4-10,13H,3H2,1-2H3,(H,18,19,21).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 18170123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).