N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C30H36N2O2S — CID 18833697

About N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 18833697) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 18833697
• Molecular Formula: C30H36N2O2S
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.25
• IUPAC Name: N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: COc1ccc(C(c2c(NC(C)=O)sc3c2CCCC3)N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H36N2O2S/c1-21(33)31-30-28(26-10-6-7-11-27(26)35-30)29(24-12-14-25(34-2)15-13-24)32-18-16-23(17-19-32)20-22-8-4-3-5-9-22/h3-5,8-9,12-15,23,29H,6-7,10-11,16-20H2,1-2H3,(H,31,33)
• InChIKey: QAUDJLSYDBBNQC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 18833697) is N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is COc1ccc(C(c2c(NC(C)=O)sc3c2CCCC3)N2CCC(Cc3ccccc3)CC2)cc1.

What is the InChIKey of N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is QAUDJLSYDBBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-21(33)31-30-28(26-10-6-7-11-27(26)35-30)29(24-12-14-25(34-2)15-13-24)32-18-16-23(17-19-32)20-22-8-4-3-5-9-22/h3-5,8-9,12-15,23,29H,6-7,10-11,16-20H2,1-2H3,(H,31,33).

What are the key properties of N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 488.70 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-benzylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 18833697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).