[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H28N2O7S — CID 55421030

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCCN(C(=O)C(C)OC(=O)c1cccc(OCc2c(C)noc2C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O7S/c1-5-24(18-9-10-32(27,28)13-18)21(25)16(4)30-22(26)17-7-6-8-19(11-17)29-12-20-14(2)23-31-15(20)3/h6-8,11,16,18H,5,9-10,12-13H2,1-4H3
InChIKeySGRWQEXJMULSDZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.45
Rot. Bonds8

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 55421030) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID55421030
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCCN(C(=O)C(C)OC(=O)c1cccc(OCc2c(C)noc2C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O7S/c1-5-24(18-9-10-32(27,28)13-18)21(25)16(4)30-22(26)17-7-6-8-19(11-17)29-12-20-14(2)23-31-15(20)3/h6-8,11,16,18H,5,9-10,12-13H2,1-4H3
InChIKeySGRWQEXJMULSDZ-UHFFFAOYSA-N
XLogP2.45
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7269971
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 40793044
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26006717
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589193
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589019

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 55421030) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is CCN(C(=O)C(C)OC(=O)c1cccc(OCc2c(C)noc2C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is SGRWQEXJMULSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-5-24(18-9-10-32(27,28)13-18)21(25)16(4)30-22(26)17-7-6-8-19(11-17)29-12-20-14(2)23-31-15(20)3/h6-8,11,16,18H,5,9-10,12-13H2,1-4H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 464.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55421030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).