4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

C18H23ClN4O2S — CID 120853112

IUPAC4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1ccc(N2CC(c3nc(C4(N)CCCC4)no3)CC2=O)cc1.Cl
InChIInChI=1S/C18H22N4O2S.ClH/c1-25-14-6-4-13(5-7-14)22-11-12(10-15(22)23)16-20-17(21-24-16)18(19)8-2-3-9-18;/h4-7,12H,2-3,8-11,19H2,1H3;1H
InChIKeyZHRSULCKWKBAJS-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.46
Rot. Bonds4

About 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120853112) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120853112
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1ccc(N2CC(c3nc(C4(N)CCCC4)no3)CC2=O)cc1.Cl
InChIInChI=1S/C18H22N4O2S.ClH/c1-25-14-6-4-13(5-7-14)22-11-12(10-15(22)23)16-20-17(21-24-16)18(19)8-2-3-9-18;/h4-7,12H,2-3,8-11,19H2,1H3;1H
InChIKeyZHRSULCKWKBAJS-UHFFFAOYSA-N
XLogP3.46
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 120860230
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 120862748
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-ethylpyrrolidin-2-one
CID 120853207
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-tert-butylpyrrolidin-2-one;hydrochloride
CID 120861175
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-benzylpyrrolidin-2-one
CID 120850151
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one;hydrochloride
CID 120855663
(4R)-1-(4-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 51896227
(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 93492650
(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 97454970
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
1-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
CID 55091396
1-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
CID 62589652

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (CID 120853112) is 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is CSc1ccc(N2CC(c3nc(C4(N)CCCC4)no3)CC2=O)cc1.Cl.
What is the InChIKey of 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is ZHRSULCKWKBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.ClH/c1-25-14-6-4-13(5-7-14)22-11-12(10-15(22)23)16-20-17(21-24-16)18(19)8-2-3-9-18;/h4-7,12H,2-3,8-11,19H2,1H3;1H.
What are the key properties of 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 394.93 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120853112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).