2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C23H32IN7S — CID 111323543

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111323543) has the molecular formula C23H32IN7S and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111323543
• Molecular Formula: C23H32IN7S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(-n2cccn2)c1)NCC(c1cccs1)N1CCC(C)CC1.I
• InChI: InChI=1S/C23H31N7S.HI/c1-18-7-12-29(13-8-18)20(21-5-3-14-31-21)17-27-23(24-2)26-16-19-6-10-25-22(15-19)30-11-4-9-28-30;/h3-6,9-11,14-15,18,20H,7-8,12-13,16-17H2,1-2H3,(H2,24,26,27);1H
• InChIKey: STMJSZOKUXVRTA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111323543) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2cccn2)c1)NCC(c1cccs1)N1CCC(C)CC1.I.

What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is STMJSZOKUXVRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7S.HI/c1-18-7-12-29(13-8-18)20(21-5-3-14-31-21)17-27-23(24-2)26-16-19-6-10-25-22(15-19)30-11-4-9-28-30;/h3-6,9-11,14-15,18,20H,7-8,12-13,16-17H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 565.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111323543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).