N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C26H31ClN6O5S — CID 43913817

About N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 43913817) has the molecular formula C26H31ClN6O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 43913817
• Molecular Formula: C26H31ClN6O5S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.18
• IUPAC Name: N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
• InChI: InChI=1S/C26H31ClN6O5S/c1-17(2)25(35)32-9-7-30(8-10-32)23-5-3-18(27)15-21(23)28-26(39)29-24(34)20-16-19(33(36)37)4-6-22(20)31-11-13-38-14-12-31/h3-6,15-17H,7-14H2,1-2H3,(H2,28,29,34,39)
• InChIKey: SEJQJKSFCMVWNT-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 43913817) is N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

What is the SMILES notation for N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The canonical SMILES for N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.

What is the InChIKey of N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

The InChIKey is SEJQJKSFCMVWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O5S/c1-17(2)25(35)32-9-7-30(8-10-32)23-5-3-18(27)15-21(23)28-26(39)29-24(34)20-16-19(33(36)37)4-6-22(20)31-11-13-38-14-12-31/h3-6,15-17H,7-14H2,1-2H3,(H2,28,29,34,39).

What are the key properties of N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?

N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 575.09 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 43913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).