1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one

C27H37N3O2S — CID 129427428

About 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one

1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one (PubChem CID 129427428) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 129427428
• Molecular Formula: C27H37N3O2S
• Molecular Weight: 467.68 g/mol
• Exact Mass: 467.26
• IUPAC Name: 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCN(C(=O)[C@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1
• InChI: InChI=1S/C27H37N3O2S/c1-4-5-6-11-25(31)28-15-17-29(18-16-28)27(32)21(3)30-14-12-24-23(13-19-33-24)26(30)22-10-8-7-9-20(22)2/h7-10,13,19,21,26H,4-6,11-12,14-18H2,1-3H3/t21-,26+/m0/s1
• InChIKey: KHSPAIOCCREAAE-HFZDXXHNSA-N
• XLogP: 4.64
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.68
LogP ≤ 5	4.64
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-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one (CID 129427428) is 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(C(=O)[C@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1.

What is the InChIKey of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one?

The InChIKey is KHSPAIOCCREAAE-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-4-5-6-11-25(31)28-15-17-29(18-16-28)27(32)21(3)30-14-12-24-23(13-19-33-24)26(30)22-10-8-7-9-20(22)2/h7-10,13,19,21,26H,4-6,11-12,14-18H2,1-3H3/t21-,26+/m0/s1.

What are the key properties of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one?

1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one has a molecular weight of 467.68 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 129427428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).