3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C23H25Cl2N5O5S — CID 3939411

About 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide

3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 3939411) has the molecular formula C23H25Cl2N5O5S and a molecular weight of 554.46 g/mol. Its IUPAC name is 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
• PubChem CID: 3939411
• Molecular Formula: C23H25Cl2N5O5S
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.10
• IUPAC Name: 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
• SMILES: COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
• InChI: InChI=1S/C23H25Cl2N5O5S/c1-34-21-17(12-15(24)13-18(21)25)22(31)26-23(36)29-6-4-27(5-7-29)16-2-3-19(30(32)33)20(14-16)28-8-10-35-11-9-28/h2-3,12-14H,4-11H2,1H3,(H,26,31,36)
• InChIKey: KYMXWWZYXBDNJE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 100.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The IUPAC name of 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 3939411) is 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

What is the SMILES notation for 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The canonical SMILES for 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.

What is the InChIKey of 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

The InChIKey is KYMXWWZYXBDNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O5S/c1-34-21-17(12-15(24)13-18(21)25)22(31)26-23(36)29-6-4-27(5-7-29)16-2-3-19(30(32)33)20(14-16)28-8-10-35-11-9-28/h2-3,12-14H,4-11H2,1H3,(H,26,31,36).

What are the key properties of 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide?

3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 554.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 3939411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).