ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate

C24H26N4O6S2 — CID 90606891

IUPACethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)CC1
InChIInChI=1S/C24H26N4O6S2/c1-2-33-24(30)26-11-13-28(14-12-26)36(31,32)19-9-7-17(8-10-19)22(29)34-18-15-27(16-18)23-25-20-5-3-4-6-21(20)35-23/h3-10,18H,2,11-16H2,1H3
InChIKeyMLPPLCKZOQEKDI-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 90606891) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
PubChem CID90606891
Molecular FormulaC24H26N4O6S2
Molecular Weight530.63 g/mol
Exact Mass530.13
IUPAC Nameethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)CC1
InChIInChI=1S/C24H26N4O6S2/c1-2-33-24(30)26-11-13-28(14-12-26)36(31,32)19-9-7-17(8-10-19)22(29)34-18-15-27(16-18)23-25-20-5-3-4-6-21(20)35-23/h3-10,18H,2,11-16H2,1H3
InChIKeyMLPPLCKZOQEKDI-UHFFFAOYSA-N
XLogP2.80
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606884
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 71795996
ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43981810
ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949735
ethyl 4-[4-[1,3-benzothiazol-2-yl(furan-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44948802
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 90606431
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606664
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate (CID 90606891) is ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is MLPPLCKZOQEKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-2-33-24(30)26-11-13-28(14-12-26)36(31,32)19-9-7-17(8-10-19)22(29)34-18-15-27(16-18)23-25-20-5-3-4-6-21(20)35-23/h3-10,18H,2,11-16H2,1H3.
What are the key properties of ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 90606891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).