2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one

C22H25N3O3S — CID 159049093

IUPAC2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one
SMILESO=C1c2ccccc2SC(c2ccc([N+](=O)[O-])cc2)N1CCCN1CCCCC1
InChIInChI=1S/C22H25N3O3S/c26-21-19-7-2-3-8-20(19)29-22(17-9-11-18(12-10-17)25(27)28)24(21)16-6-15-23-13-4-1-5-14-23/h2-3,7-12,22H,1,4-6,13-16H2
InChIKeyJXAMMHYJMGQXPY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.72
Rot. Bonds6

About 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one

2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one (PubChem CID 159049093) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one
PubChem CID159049093
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one
SMILESO=C1c2ccccc2SC(c2ccc([N+](=O)[O-])cc2)N1CCCN1CCCCC1
InChIInChI=1S/C22H25N3O3S/c26-21-19-7-2-3-8-20(19)29-22(17-9-11-18(12-10-17)25(27)28)24(21)16-6-15-23-13-4-1-5-14-23/h2-3,7-12,22H,1,4-6,13-16H2
InChIKeyJXAMMHYJMGQXPY-UHFFFAOYSA-N
XLogP4.72
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one (CID 159049093) is 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one is O=C1c2ccccc2SC(c2ccc([N+](=O)[O-])cc2)N1CCCN1CCCCC1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one?
The InChIKey is JXAMMHYJMGQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-21-19-7-2-3-8-20(19)29-22(17-9-11-18(12-10-17)25(27)28)24(21)16-6-15-23-13-4-1-5-14-23/h2-3,7-12,22H,1,4-6,13-16H2.
What are the key properties of 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one?
2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one has a molecular weight of 411.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(3-piperidin-1-ylpropyl)-2H-1,3-benzothiazin-4-one is sourced from PubChem (CID 159049093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).