[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C20H21N3O4S3 — CID 90606924

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S3/c24-19(14-7-9-23(10-8-14)30(25,26)18-6-3-11-28-18)27-15-12-22(13-15)20-21-16-4-1-2-5-17(16)29-20/h1-6,11,14-15H,7-10,12-13H2
InChIKeyDOVXICZTMGFTSN-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.19
Rot. Bonds5

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 90606924) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID90606924
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O4S3/c24-19(14-7-9-23(10-8-14)30(25,26)18-6-3-11-28-18)27-15-12-22(13-15)20-21-16-4-1-2-5-17(16)29-20/h1-6,11,14-15H,7-10,12-13H2
InChIKeyDOVXICZTMGFTSN-UHFFFAOYSA-N
XLogP3.19
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 16803642
4-chloro-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16937994
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] cyclopropanecarboxylate
CID 90606531
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 41273997
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31792685
6-methylsulfanyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16938008
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 135901140
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
(3S)-N'-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 41105725
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830554

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 90606924) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(OC1CN(c2nc3ccccc3s2)C1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is DOVXICZTMGFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c24-19(14-7-9-23(10-8-14)30(25,26)18-6-3-11-28-18)27-15-12-22(13-15)20-21-16-4-1-2-5-17(16)29-20/h1-6,11,14-15H,7-10,12-13H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 463.61 g/mol, XLogP of 3.19, 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] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 90606924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).