4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one

C21H22N4O4S — CID 26285581

IUPAC4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C(CCN1C(=O)CSc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N4O4S/c26-20(9-10-24-18-3-1-2-4-19(18)30-15-21(24)27)23-13-11-22(12-14-23)16-5-7-17(8-6-16)25(28)29/h1-8H,9-15H2
InChIKeyZZBNYVHJFWZJDI-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.77
Rot. Bonds5

About 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one

4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one (PubChem CID 26285581) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
PubChem CID26285581
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
SMILESO=C(CCN1C(=O)CSc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N4O4S/c26-20(9-10-24-18-3-1-2-4-19(18)30-15-21(24)27)23-13-11-22(12-14-23)16-5-7-17(8-6-16)25(28)29/h1-8H,9-15H2
InChIKeyZZBNYVHJFWZJDI-UHFFFAOYSA-N
XLogP2.77
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one (CID 26285581) is 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one is O=C(CCN1C(=O)CSc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
The InChIKey is ZZBNYVHJFWZJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-20(9-10-24-18-3-1-2-4-19(18)30-15-21(24)27)23-13-11-22(12-14-23)16-5-7-17(8-6-16)25(28)29/h1-8H,9-15H2.
What are the key properties of 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one?
4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one has a molecular weight of 426.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 26285581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).