methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate

C25H26ClN3O3S — CID 46431466

IUPACmethyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2sc(Cc3ccccc3)nc2C)CC1
InChIInChI=1S/C25H26ClN3O3S/c1-17-23(33-21(27-17)16-18-6-4-3-5-7-18)24(30)29-14-12-28(13-15-29)22(25(31)32-2)19-8-10-20(26)11-9-19/h3-11,22H,12-16H2,1-2H3
InChIKeyLPKGZXINDAUGTH-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.37
Rot. Bonds6

About methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate

methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 46431466) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID46431466
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Namemethyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2sc(Cc3ccccc3)nc2C)CC1
InChIInChI=1S/C25H26ClN3O3S/c1-17-23(33-21(27-17)16-18-6-4-3-5-7-18)24(30)29-14-12-28(13-15-29)22(25(31)32-2)19-8-10-20(26)11-9-19/h3-11,22H,12-16H2,1-2H3
InChIKeyLPKGZXINDAUGTH-UHFFFAOYSA-N
XLogP4.37
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 39080626
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
methyl 2-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetate
CID 46472890
ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 24560570
methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
CID 60509563
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26718644
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
methyl 2-(4-chlorophenyl)-2-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetate
CID 78866443
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 46431466) is methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2sc(Cc3ccccc3)nc2C)CC1.
What is the InChIKey of methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is LPKGZXINDAUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-17-23(33-21(27-17)16-18-6-4-3-5-7-18)24(30)29-14-12-28(13-15-29)22(25(31)32-2)19-8-10-20(26)11-9-19/h3-11,22H,12-16H2,1-2H3.
What are the key properties of methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 484.02 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 46431466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).