2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide

C26H26ClN5O4S — CID 174263573

About 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide

2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide (PubChem CID 174263573) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide
• PubChem CID: 174263573
• Molecular Formula: C26H26ClN5O4S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide
• SMILES: CONC(=O)c1cc2c(nc(CN3CCC(c4cccc5c4OC(c4ccc(Cl)cn4)O5)CC3)n2C)s1
• InChI: InChI=1S/C26H26ClN5O4S/c1-31-19-12-21(24(33)30-34-2)37-25(19)29-22(31)14-32-10-8-15(9-11-32)17-4-3-5-20-23(17)36-26(35-20)18-7-6-16(27)13-28-18/h3-7,12-13,15,26H,8-11,14H2,1-2H3,(H,30,33)
• InChIKey: RZPNRLPBGZVPRI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide?

The IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide (CID 174263573) is 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide is CONC(=O)c1cc2c(nc(CN3CCC(c4cccc5c4OC(c4ccc(Cl)cn4)O5)CC3)n2C)s1.

What is the InChIKey of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide?

The InChIKey is RZPNRLPBGZVPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c1-31-19-12-21(24(33)30-34-2)37-25(19)29-22(31)14-32-10-8-15(9-11-32)17-4-3-5-20-23(17)36-26(35-20)18-7-6-16(27)13-28-18/h3-7,12-13,15,26H,8-11,14H2,1-2H3,(H,30,33).

What are the key properties of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide?

2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide has a molecular weight of 540.05 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-methoxy-1-methylthieno[2,3-d]imidazole-5-carboxamide is sourced from PubChem (CID 174263573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).