3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one

C33H37ClN2O3S — CID 158845878

IUPAC3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one
SMILESCCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)CC[C@@H](C)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C33H37ClN2O3S/c1-6-22-9-8-10-23(7-2)31(22)36-29(17-20(3)4)26(30(38)16-11-21(5)37)18-27(33(36)39)32-35-28(19-40-32)24-12-14-25(34)15-13-24/h8-10,12-15,18-21,37H,6-7,11,16-17H2,1-5H3/t21-/m1/s1
InChIKeyIYVAFDWPJLSNII-OAQYLSRUSA-N
MW577.19 g/mol
LogP7.95
Rot. Bonds11

About 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one (PubChem CID 158845878) has the molecular formula C33H37ClN2O3S and a molecular weight of 577.19 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one
PubChem CID158845878
Molecular FormulaC33H37ClN2O3S
Molecular Weight577.19 g/mol
Exact Mass576.22
IUPAC Name3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one
SMILESCCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)CC[C@@H](C)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C33H37ClN2O3S/c1-6-22-9-8-10-23(7-2)31(22)36-29(17-20(3)4)26(30(38)16-11-21(5)37)18-27(33(36)39)32-35-28(19-40-32)24-12-14-25(34)15-13-24/h8-10,12-15,18-21,37H,6-7,11,16-17H2,1-5H3/t21-/m1/s1
InChIKeyIYVAFDWPJLSNII-OAQYLSRUSA-N
XLogP7.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.19
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid
CID 160504319
(2S)-2-acetamido-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid
CID 161279355
5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-N-propylpyridine-3-carboxamide
CID 145112343
(3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid
CID 160902326
4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic acid
CID 145112303
4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid
CID 145112307
5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid
CID 121439545
1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
CID 162155681
3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperazine-1-carbonyl)pyridin-2-one
CID 154976854
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate
CID 145112378
methyl (3R)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-oxo-2-propan-2-ylpyridine-3-carbonyl]piperidine-3-carboxylate
CID 159429212
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one
CID 158307731

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one (CID 158845878) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)CC[C@@H](C)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one?
The InChIKey is IYVAFDWPJLSNII-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H37ClN2O3S/c1-6-22-9-8-10-23(7-2)31(22)36-29(17-20(3)4)26(30(38)16-11-21(5)37)18-27(33(36)39)32-35-28(19-40-32)24-12-14-25(34)15-13-24/h8-10,12-15,18-21,37H,6-7,11,16-17H2,1-5H3/t21-/m1/s1.
What are the key properties of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one?
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one has a molecular weight of 577.19 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-[(4R)-4-hydroxypentanoyl]-6-(2-methylpropyl)pyridin-2-one is sourced from PubChem (CID 158845878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).