2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C20H20N6O5S — CID 44896553

About 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 44896553) has the molecular formula C20H20N6O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 44896553
• Molecular Formula: C20H20N6O5S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.12
• IUPAC Name: 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H20N6O5S/c27-19(15-3-1-2-4-17(15)26(30)31)21-7-8-23-9-11-24(12-10-23)20-22-16-6-5-14(25(28)29)13-18(16)32-20/h1-6,13H,7-12H2,(H,21,27)
• InChIKey: TYTKXUUUBBZJTR-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 134.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 44896553) is 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is TYTKXUUUBBZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S/c27-19(15-3-1-2-4-17(15)26(30)31)21-7-8-23-9-11-24(12-10-23)20-22-16-6-5-14(25(28)29)13-18(16)32-20/h1-6,13H,7-12H2,(H,21,27).

What are the key properties of 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 456.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 44896553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).