2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide

C27H31BrN6O3S — CID 168886089

About 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide

2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 168886089) has the molecular formula C27H31BrN6O3S and a molecular weight of 599.56 g/mol. Its IUPAC name is 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
• PubChem CID: 168886089
• Molecular Formula: C27H31BrN6O3S
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.14
• IUPAC Name: 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
• SMILES: CNC(=O)c1cc2nc(-c3ccccn3)n(C3CC(NC=O)CN(C)C3)c2cc1OC.Cc1ccc(Br)s1
• InChI: InChI=1S/C22H26N6O3.C5H5BrS/c1-23-22(30)16-9-18-19(10-20(16)31-3)28(21(26-18)17-6-4-5-7-24-17)15-8-14(25-13-29)11-27(2)12-15;1-4-2-3-5(6)7-4/h4-7,9-10,13-15H,8,11-12H2,1-3H3,(H,23,30)(H,25,29);2-3H,1H3
• InChIKey: FQVQAAIOLPOJNQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

The IUPAC name of 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 168886089) is 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is CNC(=O)c1cc2nc(-c3ccccn3)n(C3CC(NC=O)CN(C)C3)c2cc1OC.Cc1ccc(Br)s1.

What is the InChIKey of 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

The InChIKey is FQVQAAIOLPOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3.C5H5BrS/c1-23-22(30)16-9-18-19(10-20(16)31-3)28(21(26-18)17-6-4-5-7-24-17)15-8-14(25-13-29)11-27(2)12-15;1-4-2-3-5(6)7-4/h4-7,9-10,13-15H,8,11-12H2,1-3H3,(H,23,30)(H,25,29);2-3H,1H3.

What are the key properties of 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methylthiophene;1-(5-formamido-1-methylpiperidin-3-yl)-6-methoxy-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 168886089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).