1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C21H19N3O4S2 — CID 2570816

IUPAC1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C21H19N3O4S2/c25-21(28-13-19-22-16-6-2-3-7-17(16)29-19)14-9-11-24(12-10-14)20-15-5-1-4-8-18(15)30(26,27)23-20/h1-8,14H,9-13H2
InChIKeyLLXIZQPQLYREPB-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.20
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 2570816) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID2570816
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C21H19N3O4S2/c25-21(28-13-19-22-16-6-2-3-7-17(16)29-19)14-9-11-24(12-10-14)20-15-5-1-4-8-18(15)30(26,27)23-20/h1-8,14H,9-13H2
InChIKeyLLXIZQPQLYREPB-UHFFFAOYSA-N
XLogP3.20
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 2570816) is 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is O=C(OCc1nc2ccccc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is LLXIZQPQLYREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c25-21(28-13-19-22-16-6-2-3-7-17(16)29-19)14-9-11-24(12-10-14)20-15-5-1-4-8-18(15)30(26,27)23-20/h1-8,14H,9-13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 2570816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).