2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C28H35ClN6OS — CID 118281644

About 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 118281644) has the molecular formula C28H35ClN6OS and a molecular weight of 539.15 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• PubChem CID: 118281644
• Molecular Formula: C28H35ClN6OS
• Molecular Weight: 539.15 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=CC(CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C28H35ClN6OS/c1-18-19(2)37-28-26(18)24(21-6-8-23(29)9-7-21)16-22(27-32-31-20(3)35(27)28)17-25(36)30-10-5-11-34-14-12-33(4)13-15-34/h6-9,16,22H,5,10-15,17H2,1-4H3,(H,30,36)
• InChIKey: AMIQHPUURAMDOP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.15
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

The IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 118281644) is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=CC(CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2.

What is the InChIKey of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

The InChIKey is AMIQHPUURAMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6OS/c1-18-19(2)37-28-26(18)24(21-6-8-23(29)9-7-21)16-22(27-32-31-20(3)35(27)28)17-25(36)30-10-5-11-34-14-12-33(4)13-15-34/h6-9,16,22H,5,10-15,17H2,1-4H3,(H,30,36).

What are the key properties of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 539.15 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 118281644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).