N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid

C23H32N4O9S — CID 45042536

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid (PubChem CID 45042536) has the molecular formula C23H32N4O9S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid.

Molecular Properties

• Compound Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
• PubChem CID: 45042536
• Molecular Formula: C23H32N4O9S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
• SMILES: CCN1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C19H28N4OS.2C2H2O4/c1-2-22-10-12-23(13-11-22)9-8-18(24)21-19-16(14-20)15-6-4-3-5-7-17(15)25-19;2*3-1(4)2(5)6/h2-13H2,1H3,(H,21,24);2*(H,3,4)(H,5,6)
• InChIKey: XGVXCBJEDWKNJZ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 208.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid?

The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid (CID 45042536) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid.

What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid?

The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid is CCN1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid?

The InChIKey is XGVXCBJEDWKNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.2C2H2O4/c1-2-22-10-12-23(13-11-22)9-8-18(24)21-19-16(14-20)15-6-4-3-5-7-17(15)25-19;2*3-1(4)2(5)6/h2-13H2,1H3,(H,21,24);2*(H,3,4)(H,5,6).

What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid?

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid has a molecular weight of 540.60 g/mol, XLogP of 1.17, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid is sourced from PubChem (CID 45042536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).