N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide

C27H34ClN7OS — CID 123339069

About N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 123339069) has the molecular formula C27H34ClN7OS and a molecular weight of 540.14 g/mol. Its IUPAC name is N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 123339069
• Molecular Formula: C27H34ClN7OS
• Molecular Weight: 540.14 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CCCNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-7-9-21(28)10-8-20)30-22(26-32-31-19(3)35(26)27)6-5-11-29-23(36)16-34-14-12-33(4)13-15-34/h7-10,22H,5-6,11-16H2,1-4H3,(H,29,36)
• InChIKey: CPTASJWBFYEPBP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 78.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.14
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 123339069) is N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CCCNC(=O)CN1CCN(C)CC1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is CPTASJWBFYEPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-7-9-21(28)10-8-20)30-22(26-32-31-19(3)35(26)27)6-5-11-29-23(36)16-34-14-12-33(4)13-15-34/h7-10,22H,5-6,11-16H2,1-4H3,(H,29,36).

What are the key properties of N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 540.14 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 123339069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).