1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H35N3O2S — CID 93008126

About 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93008126) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 93008126
• Molecular Formula: C27H35N3O2S
• Molecular Weight: 465.66 g/mol
• Exact Mass: 465.24
• IUPAC Name: 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)C2CCCC2)[C@H](C)C1
• InChI: InChI=1S/C27H35N3O2S/c1-19-7-3-6-10-22(19)26-23-12-16-33-24(23)11-13-29(26)18-25(31)28-14-15-30(20(2)17-28)27(32)21-8-4-5-9-21/h3,6-7,10,12,16,20-21,26H,4-5,8-9,11,13-15,17-18H2,1-2H3/t20-,26+/m1/s1
• InChIKey: AMAKCKIIEHOEBB-IBVKSMDESA-N
• XLogP: 4.25
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93008126) is 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)C2CCCC2)[C@H](C)C1.

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

The InChIKey is AMAKCKIIEHOEBB-IBVKSMDESA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-19-7-3-6-10-22(19)26-23-12-16-33-24(23)11-13-29(26)18-25(31)28-14-15-30(20(2)17-28)27(32)21-8-4-5-9-21/h3,6-7,10,12,16,20-21,26H,4-5,8-9,11,13-15,17-18H2,1-2H3/t20-,26+/m1/s1.

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

1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 465.66 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93008126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).