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

C25H32BrN3O2S — CID 4609204

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

4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 4609204) has the molecular formula C25H32BrN3O2S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 4609204
• Molecular Formula: C25H32BrN3O2S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 517.14
• IUPAC Name: 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: CN1CCN(C(=O)c2c(NC(=O)c3ccc(Br)cc3)sc3c2CCC(C(C)(C)C)C3)CC1
• InChI: InChI=1S/C25H32BrN3O2S/c1-25(2,3)17-7-10-19-20(15-17)32-23(27-22(30)16-5-8-18(26)9-6-16)21(19)24(31)29-13-11-28(4)12-14-29/h5-6,8-9,17H,7,10-15H2,1-4H3,(H,27,30)
• InChIKey: MOYJQERNRLXVOK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 4609204) is 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The canonical SMILES for 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CN1CCN(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-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?

The InChIKey is MOYJQERNRLXVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2S/c1-25(2,3)17-7-10-19-20(15-17)32-23(27-22(30)16-5-8-18(26)9-6-16)21(19)24(31)29-13-11-28(4)12-14-29/h5-6,8-9,17H,7,10-15H2,1-4H3,(H,27,30).

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

4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 518.52 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 4609204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).