N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide

C29H33N3O2S — CID 3329573

About N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide

N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (PubChem CID 3329573) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
• PubChem CID: 3329573
• Molecular Formula: C29H33N3O2S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.23
• IUPAC Name: N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CCC(C)C3)c1
• InChI: InChI=1S/C29H33N3O2S/c1-20-7-6-10-23(17-20)27(33)30-28-26(24-12-11-21(2)18-25(24)35-28)29(34)32-15-13-31(14-16-32)19-22-8-4-3-5-9-22/h3-10,17,21H,11-16,18-19H2,1-2H3,(H,30,33)
• InChIKey: NLRMHHJBOXRUQH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (CID 3329573) is N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CCC(C)C3)c1.

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

The InChIKey is NLRMHHJBOXRUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-20-7-6-10-23(17-20)27(33)30-28-26(24-12-11-21(2)18-25(24)35-28)29(34)32-15-13-31(14-16-32)19-22-8-4-3-5-9-22/h3-10,17,21H,11-16,18-19H2,1-2H3,(H,30,33).

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

N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide has a molecular weight of 487.67 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-benzylpiperazine-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3329573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).