N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

C27H28ClN5O4S — CID 17318084

About N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 17318084) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
• PubChem CID: 17318084
• Molecular Formula: C27H28ClN5O4S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
• SMILES: CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H28ClN5O4S/c1-2-37-25-12-7-19(17-24(25)33(35)36)26(34)30-27(38)29-21-8-10-22(11-9-21)32-15-13-31(14-16-32)18-20-5-3-4-6-23(20)28/h3-12,17H,2,13-16,18H2,1H3,(H2,29,30,34,38)
• InChIKey: CDQWPSOJJIDXOD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 99.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

The IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 17318084) is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.

What is the SMILES notation for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

The canonical SMILES for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

The InChIKey is CDQWPSOJJIDXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c1-2-37-25-12-7-19(17-24(25)33(35)36)26(34)30-27(38)29-21-8-10-22(11-9-21)32-15-13-31(14-16-32)18-20-5-3-4-6-23(20)28/h3-12,17H,2,13-16,18H2,1H3,(H2,29,30,34,38).

What are the key properties of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 554.07 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 17318084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).