3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C24H28Cl2N4O3S — CID 17334288

About 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334288) has the molecular formula C24H28Cl2N4O3S and a molecular weight of 523.49 g/mol. Its IUPAC name is 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 17334288
• Molecular Formula: C24H28Cl2N4O3S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 522.13
• IUPAC Name: 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1Cl
• InChI: InChI=1S/C24H28Cl2N4O3S/c1-15(2)12-21(31)30-10-8-29(9-11-30)18-6-4-17(5-7-18)27-24(34)28-23(32)16-13-19(25)22(33-3)20(26)14-16/h4-7,13-15H,8-12H2,1-3H3,(H2,27,28,32,34)
• InChIKey: OTPWDPATAIXYQS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334288) is 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1Cl.

What is the InChIKey of 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is OTPWDPATAIXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O3S/c1-15(2)12-21(31)30-10-8-29(9-11-30)18-6-4-17(5-7-18)27-24(34)28-23(32)16-13-19(25)22(33-3)20(26)14-16/h4-7,13-15H,8-12H2,1-3H3,(H2,27,28,32,34).

What are the key properties of 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 523.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).