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

C27H37N3O2S — CID 93008104

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

3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one (PubChem CID 93008104) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
• PubChem CID: 93008104
• Molecular Formula: C27H37N3O2S
• Molecular Weight: 467.68 g/mol
• Exact Mass: 467.26
• IUPAC Name: 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)CC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C27H37N3O2S/c1-19-8-6-7-9-21(19)26-22-11-15-33-23(22)10-12-29(26)18-25(32)28-13-14-30(20(2)17-28)24(31)16-27(3,4)5/h6-9,11,15,20,26H,10,12-14,16-18H2,1-5H3/t20-,26+/m1/s1
• InChIKey: OYNHLDUYTNIOGN-IBVKSMDESA-N
• XLogP: 4.50
• 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	467.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one (CID 93008104) is 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one.

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

The canonical SMILES for 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)CC(C)(C)C)[C@H](C)C1.

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

The InChIKey is OYNHLDUYTNIOGN-IBVKSMDESA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-19-8-6-7-9-21(19)26-22-11-15-33-23(22)10-12-29(26)18-25(32)28-13-14-30(20(2)17-28)24(31)16-27(3,4)5/h6-9,11,15,20,26H,10,12-14,16-18H2,1-5H3/t20-,26+/m1/s1.

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

3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 467.68 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 93008104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).