(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one

C25H31N5O5S2 — CID 142572827

IUPAC(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
SMILESCc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@@H]3CCCCN3S(C)(=O)=O)NC2=O)cc1
InChIInChI=1S/C25H31N5O5S2/c1-15-21(36-14-26-15)16-7-9-17(10-8-16)25(2)24(33)27-22(28-25)20-12-18(31)13-29(20)23(32)19-6-4-5-11-30(19)37(3,34)35/h7-10,14,18-20,31H,4-6,11-13H2,1-3H3,(H,27,28,33)/t18-,19+,20?,25+/m1/s1
InChIKeyCALGLVXMWUUKJG-CZXSMGFXSA-N
MW545.69 g/mol
LogP1.64
Rot. Bonds5

About (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one

(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (PubChem CID 142572827) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
PubChem CID142572827
Molecular FormulaC25H31N5O5S2
Molecular Weight545.69 g/mol
Exact Mass545.18
IUPAC Name(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
SMILESCc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@@H]3CCCCN3S(C)(=O)=O)NC2=O)cc1
InChIInChI=1S/C25H31N5O5S2/c1-15-21(36-14-26-15)16-7-9-17(10-8-16)25(2)24(33)27-22(28-25)20-12-18(31)13-29(20)23(32)19-6-4-5-11-30(19)37(3,34)35/h7-10,14,18-20,31H,4-6,11-13H2,1-3H3,(H,27,28,33)/t18-,19+,20?,25+/m1/s1
InChIKeyCALGLVXMWUUKJG-CZXSMGFXSA-N
XLogP1.64
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-2-[(2R,4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572423
2-[(2S,4R)-4-hydroxy-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 166771149
(4S)-2-[(2R,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572468
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)-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
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
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
[(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
(4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 166779169
(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
2-[1-[4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;(4S)-2-[(2R,4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one;(4S)-2-[(2S,4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one;(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3H-pyrrol-5-one
CID 159976422
(4R)-2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 159593323

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The IUPAC name of (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (CID 142572827) is (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.
What is the SMILES notation for (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The canonical SMILES for (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is Cc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@@H]3CCCCN3S(C)(=O)=O)NC2=O)cc1.
What is the InChIKey of (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The InChIKey is CALGLVXMWUUKJG-CZXSMGFXSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-15-21(36-14-26-15)16-7-9-17(10-8-16)25(2)24(33)27-22(28-25)20-12-18(31)13-29(20)23(32)19-6-4-5-11-30(19)37(3,34)35/h7-10,14,18-20,31H,4-6,11-13H2,1-3H3,(H,27,28,33)/t18-,19+,20?,25+/m1/s1.
What are the key properties of (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one has a molecular weight of 545.69 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is sourced from PubChem (CID 142572827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).