3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride

C23H28ClN5OS — CID 155566798

About 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride

3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride (PubChem CID 155566798) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride
• PubChem CID: 155566798
• Molecular Formula: C23H28ClN5OS
• Molecular Weight: 458.03 g/mol
• Exact Mass: 457.17
• IUPAC Name: 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride
• SMILES: Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3
• InChI: InChI=1S/C23H27N5OS.ClH/c24-20-19-18-3-1-2-16(18)14-27-23(19)30-21(20)22(29)26-9-8-15-4-6-17(7-5-15)28-12-10-25-11-13-28;/h4-7,14,25H,1-3,8-13,24H2,(H,26,29);1H
• InChIKey: XXLGVRZOLZNVAI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.03
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride?

The IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride (CID 155566798) is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride.

What is the SMILES notation for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride?

The canonical SMILES for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride is Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3.

What is the InChIKey of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride?

The InChIKey is XXLGVRZOLZNVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS.ClH/c24-20-19-18-3-1-2-16(18)14-27-23(19)30-21(20)22(29)26-9-8-15-4-6-17(7-5-15)28-12-10-25-11-13-28;/h4-7,14,25H,1-3,8-13,24H2,(H,26,29);1H.

What are the key properties of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride?

3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride has a molecular weight of 458.03 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-4-carboxamide;hydrochloride is sourced from PubChem (CID 155566798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).