6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C21H19N3O2S2 — CID 27782413

IUPAC6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2N1
InChIInChI=1S/C21H19N3O2S2/c25-19-12-27-17-6-5-14(11-16(17)22-19)21(26)24-9-7-13(8-10-24)20-23-15-3-1-2-4-18(15)28-20/h1-6,11,13H,7-10,12H2,(H,22,25)
InChIKeyOQEBQTYBPWGQSW-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.36
Rot. Bonds2

About 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 27782413) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID27782413
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2N1
InChIInChI=1S/C21H19N3O2S2/c25-19-12-27-17-6-5-14(11-16(17)22-19)21(26)24-9-7-13(8-10-24)20-23-15-3-1-2-4-18(15)28-20/h1-6,11,13H,7-10,12H2,(H,22,25)
InChIKeyOQEBQTYBPWGQSW-UHFFFAOYSA-N
XLogP4.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 27782413) is 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2N1.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is OQEBQTYBPWGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c25-19-12-27-17-6-5-14(11-16(17)22-19)21(26)24-9-7-13(8-10-24)20-23-15-3-1-2-4-18(15)28-20/h1-6,11,13H,7-10,12H2,(H,22,25).
What are the key properties of 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 409.54 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 27782413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).