[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate

C24H28ClN3O4S — CID 35520827

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClN3O4S/c1-17-4-3-5-18(2)24(17)26-21(29)14-27-10-12-28(13-11-27)22(30)15-32-23(31)16-33-20-8-6-19(25)7-9-20/h3-9H,10-16H2,1-2H3,(H,26,29)
InChIKeyIIDNMFNWNVFJEP-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.38
Rot. Bonds8

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 35520827) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID35520827
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClN3O4S/c1-17-4-3-5-18(2)24(17)26-21(29)14-27-10-12-28(13-11-27)22(30)15-32-23(31)16-33-20-8-6-19(25)7-9-20/h3-9H,10-16H2,1-2H3,(H,26,29)
InChIKeyIIDNMFNWNVFJEP-UHFFFAOYSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 24674862
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 55475347
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 112815732
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998825
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55505995
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55553157
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55475812
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 55563253

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate (CID 35520827) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is IIDNMFNWNVFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-17-4-3-5-18(2)24(17)26-21(29)14-27-10-12-28(13-11-27)22(30)15-32-23(31)16-33-20-8-6-19(25)7-9-20/h3-9H,10-16H2,1-2H3,(H,26,29).
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 490.03 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 35520827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).