6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

C18H18N4O2S — CID 3237821

IUPAC6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1
InChIInChI=1S/C18H18N4O2S/c23-17-12-25-15-5-4-13(11-14(15)20-17)18(24)22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyKDEORKGWLMERTA-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.09
Rot. Bonds2

About 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one

6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 3237821) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID3237821
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1
InChIInChI=1S/C18H18N4O2S/c23-17-12-25-15-5-4-13(11-14(15)20-17)18(24)22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyKDEORKGWLMERTA-UHFFFAOYSA-N
XLogP2.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one (CID 3237821) is 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N1.
What is the InChIKey of 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is KDEORKGWLMERTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17-12-25-15-5-4-13(11-14(15)20-17)18(24)22-9-7-21(8-10-22)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,23).
What are the key properties of 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one?
6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 354.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 3237821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).