N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide

C21H32IN7O2S — CID 111346372

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111346372) has the molecular formula C21H32IN7O2S and a molecular weight of 573.51 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 111346372
• Molecular Formula: C21H32IN7O2S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.14
• IUPAC Name: N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCc2cccs2)N2CCC(C(=O)N3CCOCC3)CC2)n1C.I
• InChI: InChI=1S/C21H31N7O2S.HI/c1-16-24-25-19(26(16)2)15-23-21(22-14-18-4-3-13-31-18)28-7-5-17(6-8-28)20(29)27-9-11-30-12-10-27;/h3-4,13,17H,5-12,14-15H2,1-2H3,(H,22,23);1H
• InChIKey: YNHHTMFFKMPGCN-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide (CID 111346372) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide is Cc1nnc(C/N=C(\NCc2cccs2)N2CCC(C(=O)N3CCOCC3)CC2)n1C.I.

What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is YNHHTMFFKMPGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2S.HI/c1-16-24-25-19(26(16)2)15-23-21(22-14-18-4-3-13-31-18)28-7-5-17(6-8-28)20(29)27-9-11-30-12-10-27;/h3-4,13,17H,5-12,14-15H2,1-2H3,(H,22,23);1H.

What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 573.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111346372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).