(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C25H35N5O3S — CID 166800592

IUPAC(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3scnc3C)cc2)ON1)C(C)(C)C
InChIInChI=1S/C25H35N5O3S/c1-7-26-21(24(3,4)5)23(32)30-13-18(31)12-19(30)22-28-25(6,33-29-22)17-10-8-16(9-11-17)20-15(2)27-14-34-20/h8-11,14,18-19,21,26,31H,7,12-13H2,1-6H3,(H,28,29)/t18-,19+,21-,25?/m1/s1
InChIKeyWAXOYJZBDZUXLO-XNPIEGOSSA-N
MW485.65 g/mol
LogP3.21
Rot. Bonds6

About (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 166800592) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID166800592
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3scnc3C)cc2)ON1)C(C)(C)C
InChIInChI=1S/C25H35N5O3S/c1-7-26-21(24(3,4)5)23(32)30-13-18(31)12-19(30)22-28-25(6,33-29-22)17-10-8-16(9-11-17)20-15(2)27-14-34-20/h8-11,14,18-19,21,26,31H,7,12-13H2,1-6H3,(H,28,29)/t18-,19+,21-,25?/m1/s1
InChIKeyWAXOYJZBDZUXLO-XNPIEGOSSA-N
XLogP3.21
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]formamide
CID 170180988
N-[1-[(2S,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166771180
1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 170180920
(4S)-2-[(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 155072140
[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 155072137
tert-butyl (4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 157064053
1-[(2R,4R)-2-[2-ethyl-3-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 166771209
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158427616
[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146502337
(4S)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572484
1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155154699
5-[1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
CID 142572522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 166800592) is (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3scnc3C)cc2)ON1)C(C)(C)C.
What is the InChIKey of (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WAXOYJZBDZUXLO-XNPIEGOSSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-7-26-21(24(3,4)5)23(32)30-13-18(31)12-19(30)22-28-25(6,33-29-22)17-10-8-16(9-11-17)20-15(2)27-14-34-20/h8-11,14,18-19,21,26,31H,7,12-13H2,1-6H3,(H,28,29)/t18-,19+,21-,25?/m1/s1.
What are the key properties of (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 485.65 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 166800592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).