1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C22H32IN7OS — CID 111803846

About 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111803846) has the molecular formula C22H32IN7OS and a molecular weight of 569.52 g/mol. Its IUPAC name is 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111803846
• Molecular Formula: C22H32IN7OS
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.14
• IUPAC Name: 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• SMILES: I.NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)N3CCN(c4nccs4)CC3)c2)C1
• InChI: InChI=1S/C22H31N7OS.HI/c23-20(30)19-5-2-7-27(16-19)15-18-4-1-3-17(13-18)14-26-21(24)28-8-10-29(11-9-28)22-25-6-12-31-22;/h1,3-4,6,12-13,19H,2,5,7-11,14-16H2,(H2,23,30)(H2,24,26);1H
• InChIKey: PAVUMHFCBLCJNK-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 104.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	2.10
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 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111803846) is 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is I.NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)N3CCN(c4nccs4)CC3)c2)C1.

What is the InChIKey of 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is PAVUMHFCBLCJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS.HI/c23-20(30)19-5-2-7-27(16-19)15-18-4-1-3-17(13-18)14-26-21(24)28-8-10-29(11-9-28)22-25-6-12-31-22;/h1,3-4,6,12-13,19H,2,5,7-11,14-16H2,(H2,23,30)(H2,24,26);1H.

What are the key properties of 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 569.52 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111803846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).