methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

C21H22ClN5O3S — CID 46604969

IUPACmethyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2cccc3nsnc23)CC1
InChIInChI=1S/C21H22ClN5O3S/c1-30-21(29)20(14-5-7-15(22)8-6-14)27-11-9-26(10-12-27)13-18(28)23-16-3-2-4-17-19(16)25-31-24-17/h2-8,20H,9-13H2,1H3,(H,23,28)
InChIKeyFOFQUIUDHIKASK-UHFFFAOYSA-N
MW459.96 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate

methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 46604969) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID46604969
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Namemethyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2cccc3nsnc23)CC1
InChIInChI=1S/C21H22ClN5O3S/c1-30-21(29)20(14-5-7-15(22)8-6-14)27-11-9-26(10-12-27)13-18(28)23-16-3-2-4-17-19(16)25-31-24-17/h2-8,20H,9-13H2,1H3,(H,23,28)
InChIKeyFOFQUIUDHIKASK-UHFFFAOYSA-N
XLogP2.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate with MolForge

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Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
methyl 2-(4-chlorophenyl)-2-[4-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]piperazin-1-yl]acetate
CID 46444215
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17149004
2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate
CID 46444182
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 17148996
2-(3-aminoazetidin-1-yl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 65249909
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282246
2-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 75449368
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methylpiperidin-1-yl)acetamide
CID 51170643
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811769
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 46604969) is methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2cccc3nsnc23)CC1.
What is the InChIKey of methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is FOFQUIUDHIKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-30-21(29)20(14-5-7-15(22)8-6-14)27-11-9-26(10-12-27)13-18(28)23-16-3-2-4-17-19(16)25-31-24-17/h2-8,20H,9-13H2,1H3,(H,23,28).
What are the key properties of methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate?
methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 459.96 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 46604969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).