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

C17H21N3O2S — CID 99746330

IUPAC(4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc([C@H]3CC(=O)N(C4CCCCC4)C3)no2)s1
InChIInChI=1S/C17H21N3O2S/c1-11-7-8-14(23-11)17-18-16(19-22-17)12-9-15(21)20(10-12)13-5-3-2-4-6-13/h7-8,12-13H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyZBIZGGSLKRKTGZ-LBPRGKRZSA-N
MW331.44 g/mol
LogP3.76
Rot. Bonds3

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

(4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 99746330) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
PubChem CID99746330
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc([C@H]3CC(=O)N(C4CCCCC4)C3)no2)s1
InChIInChI=1S/C17H21N3O2S/c1-11-7-8-14(23-11)17-18-16(19-22-17)12-9-15(21)20(10-12)13-5-3-2-4-6-13/h7-8,12-13H,2-6,9-10H2,1H3/t12-/m0/s1
InChIKeyZBIZGGSLKRKTGZ-LBPRGKRZSA-N
XLogP3.76
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-cyclohexyl-4-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746263
1-cyclohexyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 91916927
(4R)-1-cyclohexyl-4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746311
(4S)-1-cyclohexyl-4-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746308
1-cyclopentyl-4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
CID 45218579
(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
4-[5-(3-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-1-cyclopropylpyrrolidin-2-one
CID 146135279
1-ethyl-4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 154781066
(4S)-1-cyclohexyl-4-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746254
(4S)-1-cyclohexyl-4-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746206

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 99746330) is (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is Cc1ccc(-c2nc([C@H]3CC(=O)N(C4CCCCC4)C3)no2)s1.
What is the InChIKey of (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The InChIKey is ZBIZGGSLKRKTGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-7-8-14(23-11)17-18-16(19-22-17)12-9-15(21)20(10-12)13-5-3-2-4-6-13/h7-8,12-13H,2-6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
(4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 331.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclohexyl-4-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 99746330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).