tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate

C24H32N4O4S — CID 68706458

IUPACtert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCc1ccccc1N1c2ccccc2N(CCN2CCN(C(=O)OC(C)(C)C)CC2)S1(=O)=O
InChIInChI=1S/C24H32N4O4S/c1-19-9-5-6-10-20(19)28-22-12-8-7-11-21(22)27(33(28,30)31)18-15-25-13-16-26(17-14-25)23(29)32-24(2,3)4/h5-12H,13-18H2,1-4H3
InChIKeyPQQJYONAUHPJNZ-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 68706458) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID68706458
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCc1ccccc1N1c2ccccc2N(CCN2CCN(C(=O)OC(C)(C)C)CC2)S1(=O)=O
InChIInChI=1S/C24H32N4O4S/c1-19-9-5-6-10-20(19)28-22-12-8-7-11-21(22)27(33(28,30)31)18-15-25-13-16-26(17-14-25)23(29)32-24(2,3)4/h5-12H,13-18H2,1-4H3
InChIKeyPQQJYONAUHPJNZ-UHFFFAOYSA-N
XLogP3.75
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
CID 68895597
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
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tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate
CID 69261313
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate (CID 68706458) is tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate is Cc1ccccc1N1c2ccccc2N(CCN2CCN(C(=O)OC(C)(C)C)CC2)S1(=O)=O.
What is the InChIKey of tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is PQQJYONAUHPJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-19-9-5-6-10-20(19)28-22-12-8-7-11-21(22)27(33(28,30)31)18-15-25-13-16-26(17-14-25)23(29)32-24(2,3)4/h5-12H,13-18H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(2-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68706458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).