1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one

C28H27Cl2FN6O2S — CID 166344948

IUPAC1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one
SMILESCc1cc(F)ccc1-c1nc(C(C)(C)C(=O)N2CCN(Cc3cn(Cc4ccc(Cl)cc4Cl)nn3)C(=O)C2)cs1
InChIInChI=1S/C28H27Cl2FN6O2S/c1-17-10-20(31)6-7-22(17)26-32-24(16-40-26)28(2,3)27(39)36-9-8-35(25(38)15-36)13-21-14-37(34-33-21)12-18-4-5-19(29)11-23(18)30/h4-7,10-11,14,16H,8-9,12-13,15H2,1-3H3
InChIKeyNEEOFTYAXBKJDR-UHFFFAOYSA-N
MW601.54 g/mol
LogP5.35
Rot. Bonds7

About 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one

1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one (PubChem CID 166344948) has the molecular formula C28H27Cl2FN6O2S and a molecular weight of 601.54 g/mol. Its IUPAC name is 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one
PubChem CID166344948
Molecular FormulaC28H27Cl2FN6O2S
Molecular Weight601.54 g/mol
Exact Mass600.13
IUPAC Name1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one
SMILESCc1cc(F)ccc1-c1nc(C(C)(C)C(=O)N2CCN(Cc3cn(Cc4ccc(Cl)cc4Cl)nn3)C(=O)C2)cs1
InChIInChI=1S/C28H27Cl2FN6O2S/c1-17-10-20(31)6-7-22(17)26-32-24(16-40-26)28(2,3)27(39)36-9-8-35(25(38)15-36)13-21-14-37(34-33-21)12-18-4-5-19(29)11-23(18)30/h4-7,10-11,14,16H,8-9,12-13,15H2,1-3H3
InChIKeyNEEOFTYAXBKJDR-UHFFFAOYSA-N
XLogP5.35
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-YL]-1H-pyrrol-1-YL}-1-[4-(4-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 50836465
2-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-YL]-1H-pyrrol-1-YL}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 50836530
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 166344127
3-[4-(4-Chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
CID 166344456
N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-1-[2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 166344457
4-[2-(2,6-Dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one
CID 166346829
1-(4-Chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea
CID 166347499
3-[4-(3,5-Dichlorophenyl)triazol-1-yl]-1-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 166353769
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
CID 166353817
2-[2-(2-Chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 167808029
2-(2-chloro-6-fluorophenyl)-N-[1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethyl]-2-piperidin-1-ylacetamide
CID 167954600
1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
CID 29152646

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one?
The IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one (CID 166344948) is 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one.
What is the SMILES notation for 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one?
The canonical SMILES for 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one is Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)N2CCN(Cc3cn(Cc4ccc(Cl)cc4Cl)nn3)C(=O)C2)cs1.
What is the InChIKey of 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one?
The InChIKey is NEEOFTYAXBKJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O2S/c1-17-10-20(31)6-7-22(17)26-32-24(16-40-26)28(2,3)27(39)36-9-8-35(25(38)15-36)13-21-14-37(34-33-21)12-18-4-5-19(29)11-23(18)30/h4-7,10-11,14,16H,8-9,12-13,15H2,1-3H3.
What are the key properties of 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one?
1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one has a molecular weight of 601.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one is sourced from PubChem (CID 166344948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).