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

C24H31N5O4S — CID 170180988

IUPACN-[(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
SMILESCc1ncsc1-c1ccc(C2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC=O)C(C)(C)C)NO2)cc1
InChIInChI=1S/C24H31N5O4S/c1-14-19(34-13-26-14)15-6-8-16(9-7-15)24(5)27-21(28-33-24)18-10-17(31)11-29(18)22(32)20(25-12-30)23(2,3)4/h6-9,12-13,17-18,20,31H,10-11H2,1-5H3,(H,25,30)(H,27,28)/t17-,18+,20-,24?/m1/s1
InChIKeyVAWMUHIOYLHIQO-CXFIUDIKSA-N
MW485.61 g/mol
LogP2.35
Rot. Bonds6

About 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

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 (PubChem CID 170180988) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170180988
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-[(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
SMILESCc1ncsc1-c1ccc(C2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC=O)C(C)(C)C)NO2)cc1
InChIInChI=1S/C24H31N5O4S/c1-14-19(34-13-26-14)15-6-8-16(9-7-15)24(5)27-21(28-33-24)18-10-17(31)11-29(18)22(32)20(25-12-30)23(2,3)4/h6-9,12-13,17-18,20,31H,10-11H2,1-5H3,(H,25,30)(H,27,28)/t17-,18+,20-,24?/m1/s1
InChIKeyVAWMUHIOYLHIQO-CXFIUDIKSA-N
XLogP2.35
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
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
[(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
(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
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
(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
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
(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(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
1-[2-[2-(2,3-dimethylbutan-2-yloxy)propan-2-ylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
CID 163296223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncsc1-c1ccc(C2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC=O)C(C)(C)C)NO2)cc1.
What is the InChIKey of 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?
The InChIKey is VAWMUHIOYLHIQO-CXFIUDIKSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-14-19(34-13-26-14)15-6-8-16(9-7-15)24(5)27-21(28-33-24)18-10-17(31)11-29(18)22(32)20(25-12-30)23(2,3)4/h6-9,12-13,17-18,20,31H,10-11H2,1-5H3,(H,25,30)(H,27,28)/t17-,18+,20-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.61 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170180988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).