(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H21N3O4S — CID 55562188

IUPAC(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCc1noc(COC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)n1
InChIInChI=1S/C18H21N3O4S/c1-3-4-15-19-16(25-20-15)11-24-18(23)12-9-17(22)21(10-12)13-5-7-14(26-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyLPEYIPVAMGHRTD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.84
Rot. Bonds7

About (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55562188) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55562188
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCc1noc(COC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)n1
InChIInChI=1S/C18H21N3O4S/c1-3-4-15-19-16(25-20-15)11-24-18(23)12-9-17(22)21(10-12)13-5-7-14(26-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyLPEYIPVAMGHRTD-UHFFFAOYSA-N
XLogP2.84
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 51931643
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55476521
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55546710
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602883
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8602882
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55548485
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46658615
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55547519
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55546544
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16870154
(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3400881

Frequently Asked Questions

What is the IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55562188) is (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CCCc1noc(COC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)n1.
What is the InChIKey of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LPEYIPVAMGHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-4-15-19-16(25-20-15)11-24-18(23)12-9-17(22)21(10-12)13-5-7-14(26-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-1,2,4-oxadiazol-5-yl)methyl 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55562188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).