5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide

C26H25Cl2N5O5S — CID 17314142

About 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide

5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide (PubChem CID 17314142) has the molecular formula C26H25Cl2N5O5S and a molecular weight of 590.49 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide
• PubChem CID: 17314142
• Molecular Formula: C26H25Cl2N5O5S
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.10
• IUPAC Name: 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C26H25Cl2N5O5S/c27-17-1-3-19(20(28)15-17)23-5-6-24(38-23)25(34)29-26(39)32-9-7-30(8-10-32)18-2-4-21(33(35)36)22(16-18)31-11-13-37-14-12-31/h1-6,15-16H,7-14H2,(H,29,34,39)
• InChIKey: BRBKXFOIKKCJEP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 104.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	4.84
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 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide (CID 17314142) is 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

The InChIKey is BRBKXFOIKKCJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O5S/c27-17-1-3-19(20(28)15-17)23-5-6-24(38-23)25(34)29-26(39)32-9-7-30(8-10-32)18-2-4-21(33(35)36)22(16-18)31-11-13-37-14-12-31/h1-6,15-16H,7-14H2,(H,29,34,39).

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

5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide has a molecular weight of 590.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]furan-2-carboxamide is sourced from PubChem (CID 17314142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).