1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C25H25N5O5S — CID 17081834

About 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 17081834) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 17081834
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)CC3)CC2=O)cc1
• InChI: InChI=1S/C25H25N5O5S/c1-15-2-4-18(5-3-15)29-14-17(12-22(29)31)24(33)28-10-8-16(9-11-28)23(32)27-25-26-20-7-6-19(30(34)35)13-21(20)36-25/h2-7,13,16-17H,8-12,14H2,1H3,(H,26,27,32)
• InChIKey: NAFKYUVIOUAJCC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 125.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
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 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 17081834) is 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)CC3)CC2=O)cc1.

What is the InChIKey of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is NAFKYUVIOUAJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-15-2-4-18(5-3-15)29-14-17(12-22(29)31)24(33)28-10-8-16(9-11-28)23(32)27-25-26-20-7-6-19(30(34)35)13-21(20)36-25/h2-7,13,16-17H,8-12,14H2,1H3,(H,26,27,32).

What are the key properties of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 17081834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).