N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C24H20N4O5S — CID 16841720

About N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16841720) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 16841720
• Molecular Formula: C24H20N4O5S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.12
• IUPAC Name: N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C24H20N4O5S/c1-15(2)20-9-6-10-21-22(20)25-24(34-21)26(14-16-7-4-3-5-8-16)23(29)17-11-18(27(30)31)13-19(12-17)28(32)33/h3-13,15H,14H2,1-2H3
• InChIKey: KWQGQOFVGGDXTK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 119.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 16841720) is N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CC(C)c1cccc2sc(N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12.

What is the InChIKey of N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is KWQGQOFVGGDXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-15(2)20-9-6-10-21-22(20)25-24(34-21)26(14-16-7-4-3-5-8-16)23(29)17-11-18(27(30)31)13-19(12-17)28(32)33/h3-13,15H,14H2,1-2H3.

What are the key properties of N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 476.51 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16841720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).