(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

C21H28N4O6S — CID 51931643

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3nc(C(C)C)no3)CC2=O)cc1
InChIInChI=1S/C21H28N4O6S/c1-5-24(6-2)32(28,29)17-9-7-16(8-10-17)25-12-15(11-19(25)26)21(27)30-13-18-22-20(14(3)4)23-31-18/h7-10,14-15H,5-6,11-13H2,1-4H3/t15-/m1/s1
InChIKeyDNVSMRVGASFPJZ-OAHLLOKOSA-N
MW464.54 g/mol
LogP2.32
Rot. Bonds9

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 51931643) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID51931643
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3nc(C(C)C)no3)CC2=O)cc1
InChIInChI=1S/C21H28N4O6S/c1-5-24(6-2)32(28,29)17-9-7-16(8-10-17)25-12-15(11-19(25)26)21(27)30-13-18-22-20(14(3)4)23-31-18/h7-10,14-15H,5-6,11-13H2,1-4H3/t15-/m1/s1
InChIKeyDNVSMRVGASFPJZ-OAHLLOKOSA-N
XLogP2.32
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 46669757
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55562188
N,N-diethyl-4-[(4R)-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 51565671
N-butyl-1-[4-(diethylsulfamoyl)phenyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 55359689
N-(2-aminoethyl)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 119383439
(3R)-N-cyclopropyl-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8623353
(3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40972179
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40972180
ethyl 4-[[1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17321875
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 39903491
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55476521

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 51931643) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3nc(C(C)C)no3)CC2=O)cc1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DNVSMRVGASFPJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-5-24(6-2)32(28,29)17-9-7-16(8-10-17)25-12-15(11-19(25)26)21(27)30-13-18-22-20(14(3)4)23-31-18/h7-10,14-15H,5-6,11-13H2,1-4H3/t15-/m1/s1.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 51931643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).