1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C33H41N3O2S — CID 42876178

About 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 42876178) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
• PubChem CID: 42876178
• Molecular Formula: C33H41N3O2S
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.29
• IUPAC Name: 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
• SMILES: CCCCCc1ccc(C(=O)N2CCN(C(=O)CCN3CCc4sccc4C3c3ccccc3)CC2C)cc1
• InChI: InChI=1S/C33H41N3O2S/c1-3-4-6-9-26-12-14-28(15-13-26)33(38)36-22-21-35(24-25(36)2)31(37)17-20-34-19-16-30-29(18-23-39-30)32(34)27-10-7-5-8-11-27/h5,7-8,10-15,18,23,25,32H,3-4,6,9,16-17,19-22,24H2,1-2H3
• InChIKey: RKPKIXUGCXVESI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The IUPAC name of 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 42876178) is 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

What is the SMILES notation for 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The canonical SMILES for 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CCCCCc1ccc(C(=O)N2CCN(C(=O)CCN3CCc4sccc4C3c3ccccc3)CC2C)cc1.

What is the InChIKey of 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The InChIKey is RKPKIXUGCXVESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-3-4-6-9-26-12-14-28(15-13-26)33(38)36-22-21-35(24-25(36)2)31(37)17-20-34-19-16-30-29(18-23-39-30)32(34)27-10-7-5-8-11-27/h5,7-8,10-15,18,23,25,32H,3-4,6,9,16-17,19-22,24H2,1-2H3.

What are the key properties of 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 543.78 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 42876178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).