N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H24IN7S — CID 111051563

About N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111051563) has the molecular formula C19H24IN7S and a molecular weight of 509.42 g/mol. Its IUPAC name is N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111051563
• Molecular Formula: C19H24IN7S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 509.09
• IUPAC Name: N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C19H23N7S.HI/c20-18(25-7-9-26(10-8-25)19-22-5-11-27-19)23-13-16-2-1-3-17(12-16)14-24-6-4-21-15-24;/h1-6,11-12,15H,7-10,13-14H2,(H2,20,23);1H
• InChIKey: ADVMQHPYMAWUHI-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 75.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
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 N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111051563) is N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1cccc(Cn2ccnc2)c1)N1CCN(c2nccs2)CC1.

What is the InChIKey of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ADVMQHPYMAWUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S.HI/c20-18(25-7-9-26(10-8-25)19-22-5-11-27-19)23-13-16-2-1-3-17(12-16)14-24-6-4-21-15-24;/h1-6,11-12,15H,7-10,13-14H2,(H2,20,23);1H.

What are the key properties of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111051563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).