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

C26H33BrN2O2S — CID 3254415

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

4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 3254415) has the molecular formula C26H33BrN2O2S and a molecular weight of 517.53 g/mol. Its IUPAC name is 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 3254415
• Molecular Formula: C26H33BrN2O2S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 516.14
• IUPAC Name: 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: CC1CCN(C(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCC(C(C)(C)C)C3)CC1
• InChI: InChI=1S/C26H33BrN2O2S/c1-16-11-13-29(14-12-16)25(31)22-20-10-7-18(26(2,3)4)15-21(20)32-24(22)28-23(30)17-5-8-19(27)9-6-17/h5-6,8-9,16,18H,7,10-15H2,1-4H3,(H,28,30)
• InChIKey: AYGBCWYCQALCDE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 3254415) is 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CC1CCN(C(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCC(C(C)(C)C)C3)CC1.

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

The InChIKey is AYGBCWYCQALCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O2S/c1-16-11-13-29(14-12-16)25(31)22-20-10-7-18(26(2,3)4)15-21(20)32-24(22)28-23(30)17-5-8-19(27)9-6-17/h5-6,8-9,16,18H,7,10-15H2,1-4H3,(H,28,30).

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

4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 517.53 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 3254415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).