[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C23H25N3O5S2 — CID 90606884

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)CC(C)O1
InChIInChI=1S/C23H25N3O5S2/c1-15-11-26(12-16(2)30-15)33(28,29)19-9-7-17(8-10-19)22(27)31-18-13-25(14-18)23-24-20-5-3-4-6-21(20)32-23/h3-10,15-16,18H,11-14H2,1-2H3
InChIKeyTUUBCJXBDLJZRG-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.14
Rot. Bonds5

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 90606884) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID90606884
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)CC(C)O1
InChIInChI=1S/C23H25N3O5S2/c1-15-11-26(12-16(2)30-15)33(28,29)19-9-7-17(8-10-19)22(27)31-18-13-25(14-18)23-24-20-5-3-4-6-21(20)32-23/h3-10,15-16,18H,11-14H2,1-2H3
InChIKeyTUUBCJXBDLJZRG-UHFFFAOYSA-N
XLogP3.14
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606664
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 90606431
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16857441
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 71795996
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 44922647
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 90606884) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccccc5s4)C3)cc2)CC(C)O1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is TUUBCJXBDLJZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-15-11-26(12-16(2)30-15)33(28,29)19-9-7-17(8-10-19)22(27)31-18-13-25(14-18)23-24-20-5-3-4-6-21(20)32-23/h3-10,15-16,18H,11-14H2,1-2H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 487.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 90606884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).