2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one

C19H18N4O3S — CID 134130062

IUPAC2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H18N4O3S/c24-18-16-12-15(23(25)26)6-7-17(16)27-19(20-18)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyBWUXZNCMUMYVPI-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.89
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one

2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one (PubChem CID 134130062) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one
PubChem CID134130062
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H18N4O3S/c24-18-16-12-15(23(25)26)6-7-17(16)27-19(20-18)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyBWUXZNCMUMYVPI-UHFFFAOYSA-N
XLogP2.89
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one (CID 134130062) is 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one is O=c1nc(N2CCN(Cc3ccccc3)CC2)sc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one?
The InChIKey is BWUXZNCMUMYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-18-16-12-15(23(25)26)6-7-17(16)27-19(20-18)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one?
2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one has a molecular weight of 382.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-nitro-1,3-benzothiazin-4-one is sourced from PubChem (CID 134130062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).