[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C21H26N4O5 — CID 46645115

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCC(OC(=O)/C(C#N)=C/c1cc(C)n(CCOC)c1C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H26N4O5/c1-6-18(20(26)23-19-10-14(3)30-24-19)29-21(27)17(12-22)11-16-9-13(2)25(15(16)4)7-8-28-5/h9-11,18H,6-8H2,1-5H3,(H,23,24,26)/b17-11+
InChIKeyKYCBJOJTWFTOAX-GZTJUZNOSA-N
MW414.46 g/mol
LogP2.92
Rot. Bonds9

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 46645115) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID46645115
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCC(OC(=O)/C(C#N)=C/c1cc(C)n(CCOC)c1C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H26N4O5/c1-6-18(20(26)23-19-10-14(3)30-24-19)29-21(27)17(12-22)11-16-9-13(2)25(15(16)4)7-8-28-5/h9-11,18H,6-8H2,1-5H3,(H,23,24,26)/b17-11+
InChIKeyKYCBJOJTWFTOAX-GZTJUZNOSA-N
XLogP2.92
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24526472
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2493567
[(1R)-1-cyanoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769493
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252406
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 42978827
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252420
[2-oxo-2-(propylamino)ethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 71954387
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55391916
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769619
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46623117
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 6218399

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 46645115) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCC(OC(=O)/C(C#N)=C/c1cc(C)n(CCOC)c1C)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is KYCBJOJTWFTOAX-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-6-18(20(26)23-19-10-14(3)30-24-19)29-21(27)17(12-22)11-16-9-13(2)25(15(16)4)7-8-28-5/h9-11,18H,6-8H2,1-5H3,(H,23,24,26)/b17-11+.
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 414.46 g/mol, XLogP of 2.92, 9 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] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 46645115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).