3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

C25H31ClN4O2S — CID 24585966

About 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (PubChem CID 24585966) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
• PubChem CID: 24585966
• Molecular Formula: C25H31ClN4O2S
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.19
• IUPAC Name: 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
• SMILES: N#Cc1c(NC(=O)CCN2CCN(CCOc3ccccc3Cl)CC2)sc2c1CCCCC2
• InChI: InChI=1S/C25H31ClN4O2S/c26-21-7-4-5-8-22(21)32-17-16-30-14-12-29(13-15-30)11-10-24(31)28-25-20(18-27)19-6-2-1-3-9-23(19)33-25/h4-5,7-8H,1-3,6,9-17H2,(H,28,31)
• InChIKey: YPXIKPFCTCOQGY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (CID 24585966) is 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.

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

The canonical SMILES for 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is N#Cc1c(NC(=O)CCN2CCN(CCOc3ccccc3Cl)CC2)sc2c1CCCCC2.

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

The InChIKey is YPXIKPFCTCOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c26-21-7-4-5-8-22(21)32-17-16-30-14-12-29(13-15-30)11-10-24(31)28-25-20(18-27)19-6-2-1-3-9-23(19)33-25/h4-5,7-8H,1-3,6,9-17H2,(H,28,31).

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

3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide has a molecular weight of 487.07 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is sourced from PubChem (CID 24585966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).