(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C20H25N3O4 — CID 99746308

IUPAC(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nc([C@H]3CC(=O)N(C4CCCCC4)C3)no2)c(OC)c1
InChIInChI=1S/C20H25N3O4/c1-25-15-8-9-16(17(11-15)26-2)20-21-19(22-27-20)13-10-18(24)23(12-13)14-6-4-3-5-7-14/h8-9,11,13-14H,3-7,10,12H2,1-2H3/t13-/m0/s1
InChIKeyYSAQEKBFCPFERD-ZDUSSCGKSA-N
MW371.44 g/mol
LogP3.40
Rot. Bonds5

About (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 99746308) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
PubChem CID99746308
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nc([C@H]3CC(=O)N(C4CCCCC4)C3)no2)c(OC)c1
InChIInChI=1S/C20H25N3O4/c1-25-15-8-9-16(17(11-15)26-2)20-21-19(22-27-20)13-10-18(24)23(12-13)14-6-4-3-5-7-14/h8-9,11,13-14H,3-7,10,12H2,1-2H3/t13-/m0/s1
InChIKeyYSAQEKBFCPFERD-ZDUSSCGKSA-N
XLogP3.40
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-cyclohexyl-4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746311
(4S)-1-cyclohexyl-4-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746254
(4S)-4-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742091
1-cyclohexyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 91916927
(4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746330
5-(2,4-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72863065
5-(2,4-dimethoxyphenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026122
(4R)-1-cyclohexyl-4-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746263
(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99741958
(4S)-1-cyclohexyl-4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99768582
1-cyclohexyl-4-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 91916902
(4R)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-1-cyclohexylpyrrolidin-2-one
CID 129452872

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 99746308) is (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is COc1ccc(-c2nc([C@H]3CC(=O)N(C4CCCCC4)C3)no2)c(OC)c1.
What is the InChIKey of (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The InChIKey is YSAQEKBFCPFERD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-25-15-8-9-16(17(11-15)26-2)20-21-19(22-27-20)13-10-18(24)23(12-13)14-6-4-3-5-7-14/h8-9,11,13-14H,3-7,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 371.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 99746308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).