3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid

C22H29N5O3S — CID 154915140

About 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid

3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid (PubChem CID 154915140) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid.

Molecular Properties

• Compound Name: 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
• PubChem CID: 154915140
• Molecular Formula: C22H29N5O3S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
• SMILES: Cc1nc(CN2CCC(CNC(=O)CCn3cnc4ccccc43)CC2)cs1.O=CO
• InChI: InChI=1S/C21H27N5OS.CH2O2/c1-16-24-18(14-28-16)13-25-9-6-17(7-10-25)12-22-21(27)8-11-26-15-23-19-4-2-3-5-20(19)26;2-1-3/h2-5,14-15,17H,6-13H2,1H3,(H,22,27);1H,(H,2,3)
• InChIKey: FTPFOHMLMSVXQG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?

The IUPAC name of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid (CID 154915140) is 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid.

What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?

The canonical SMILES for 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid is Cc1nc(CN2CCC(CNC(=O)CCn3cnc4ccccc43)CC2)cs1.O=CO.

What is the InChIKey of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?

The InChIKey is FTPFOHMLMSVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.CH2O2/c1-16-24-18(14-28-16)13-25-9-6-17(7-10-25)12-22-21(27)8-11-26-15-23-19-4-2-3-5-20(19)26;2-1-3/h2-5,14-15,17H,6-13H2,1H3,(H,22,27);1H,(H,2,3).

What are the key properties of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?

3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid has a molecular weight of 443.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid is sourced from PubChem (CID 154915140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).