3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C24H29N5O6S — CID 4041101

About 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 4041101) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
• PubChem CID: 4041101
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
• SMILES: COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1OC
• InChI: InChI=1S/C24H29N5O6S/c1-33-21-6-3-17(15-22(21)34-2)23(30)25-24(36)28-9-7-26(8-10-28)18-4-5-19(29(31)32)20(16-18)27-11-13-35-14-12-27/h3-6,15-16H,7-14H2,1-2H3,(H,25,30,36)
• InChIKey: LRUVLASLFXDFKR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 109.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	2.29
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 4041101) is 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The InChIKey is LRUVLASLFXDFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-33-21-6-3-17(15-22(21)34-2)23(30)25-24(36)28-9-7-26(8-10-28)18-4-5-19(29(31)32)20(16-18)27-11-13-35-14-12-27/h3-6,15-16H,7-14H2,1-2H3,(H,25,30,36).

What are the key properties of 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 515.59 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 4041101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).