4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C27H29ClN4O3S — CID 3553455

About 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3553455) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 3553455
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
• SMILES: COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H29ClN4O3S/c1-31-13-15-32(16-14-31)23-10-8-22(9-11-23)29-27(36)30-26(33)20-5-12-24(25(17-20)34-2)35-18-19-3-6-21(28)7-4-19/h3-12,17H,13-16,18H2,1-2H3,(H2,29,30,33,36)
• InChIKey: PCAUNWHVLMDEEO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 3553455) is 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?

The InChIKey is PCAUNWHVLMDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-31-13-15-32(16-14-31)23-10-8-22(9-11-23)29-27(36)30-26(33)20-5-12-24(25(17-20)34-2)35-18-19-3-6-21(28)7-4-19/h3-12,17H,13-16,18H2,1-2H3,(H2,29,30,33,36).

What are the key properties of 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?

4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 525.07 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methoxy]-3-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3553455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).