N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide

C27H36N2O2S — CID 4650865

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

N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide (PubChem CID 4650865) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
• PubChem CID: 4650865
• Molecular Formula: C27H36N2O2S
• Molecular Weight: 452.66 g/mol
• Exact Mass: 452.25
• IUPAC Name: N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1C)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C27H36N2O2S/c1-17-10-6-7-12-20(17)24(30)28-25-23(26(31)29-15-9-8-11-18(29)2)21-14-13-19(27(3,4)5)16-22(21)32-25/h6-7,10,12,18-19H,8-9,11,13-16H2,1-5H3,(H,28,30)
• InChIKey: LNKGIJJZKJOJMX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide (CID 4650865) is N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1C)CCC(C(C)(C)C)C2.

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

The InChIKey is LNKGIJJZKJOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-17-10-6-7-12-20(17)24(30)28-25-23(26(31)29-15-9-8-11-18(29)2)21-14-13-19(27(3,4)5)16-22(21)32-25/h6-7,10,12,18-19H,8-9,11,13-16H2,1-5H3,(H,28,30).

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

N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide has a molecular weight of 452.66 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide is sourced from PubChem (CID 4650865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).