(3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C21H26N4O5S — CID 42483984

IUPAC(3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O
InChIInChI=1S/C21H26N4O5S/c1-4-10-25-13-15(11-19(25)26)20(27)22-12-18-14(3)30-21(23-18)16-8-6-7-9-17(16)24-31(28,29)5-2/h4,6-9,15,24H,1,5,10-13H2,2-3H3,(H,22,27)/t15-/m1/s1
InChIKeyXZHOFELFODTRCS-OAHLLOKOSA-N
MW446.53 g/mol
LogP2.06
Rot. Bonds9

About (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

(3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 42483984) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID42483984
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O
InChIInChI=1S/C21H26N4O5S/c1-4-10-25-13-15(11-19(25)26)20(27)22-12-18-14(3)30-21(23-18)16-8-6-7-9-17(16)24-31(28,29)5-2/h4,6-9,15,24H,1,5,10-13H2,2-3H3,(H,22,27)/t15-/m1/s1
InChIKeyXZHOFELFODTRCS-OAHLLOKOSA-N
XLogP2.06
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42371375
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]furan-2-carboxamide
CID 42212950
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-2-thiophen-3-ylacetamide
CID 118756637
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 42431882
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 42276755
(2R)-N-[[2-[2-[(3-fluorophenyl)sulfonylamino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42165505
N-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 134708371
N-[[2-[2-(benzylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 42170798
1-benzyl-N-[2-methyl-3-(propylsulfonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 47078786
(3R)-1-ethyl-5-oxo-N-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 97123545
(3R)-5-oxo-N-[(1S,6S,7R,8S)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1-prop-2-enylpyrrolidine-3-carboxamide
CID 92548302
N-[[2-[2-(dimethylsulfamoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]thiophene-2-carboxamide
CID 26353453

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 42483984) is (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O.
What is the InChIKey of (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is XZHOFELFODTRCS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-4-10-25-13-15(11-19(25)26)20(27)22-12-18-14(3)30-21(23-18)16-8-6-7-9-17(16)24-31(28,29)5-2/h4,6-9,15,24H,1,5,10-13H2,2-3H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
(3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 42483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).