[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C21H24N2O6 — CID 55535745

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCCCCC(OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H24N2O6/c1-3-4-5-17(21(25)22-19-12-14(2)29-23-19)28-20(24)9-7-15-6-8-16-18(13-15)27-11-10-26-16/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H,22,23,25)/b9-7+
InChIKeyIUSSYBVOWKXLFM-VQHVLOKHSA-N
MW400.43 g/mol
LogP3.51
Rot. Bonds8

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 55535745) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID55535745
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCCCCC(OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H24N2O6/c1-3-4-5-17(21(25)22-19-12-14(2)29-23-19)28-20(24)9-7-15-6-8-16-18(13-15)27-11-10-26-16/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H,22,23,25)/b9-7+
InChIKeyIUSSYBVOWKXLFM-VQHVLOKHSA-N
XLogP3.51
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate with MolForge

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
CID 46683493
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960292
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24534310
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16572266
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 17397368
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384931
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55561853
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623371
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485454
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724545

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 55535745) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is CCCCC(OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is IUSSYBVOWKXLFM-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-3-4-5-17(21(25)22-19-12-14(2)29-23-19)28-20(24)9-7-15-6-8-16-18(13-15)27-11-10-26-16/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H,22,23,25)/b9-7+.
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 400.43 g/mol, XLogP of 3.51, 8 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-oxohexan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 55535745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).