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

C21H31IN6OS — CID 111069445

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

N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111069445) has the molecular formula C21H31IN6OS and a molecular weight of 542.49 g/mol. Its IUPAC name is N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111069445
• Molecular Formula: C21H31IN6OS
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.13
• IUPAC Name: N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.N/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)N1CCN(c2nccs2)CC1
• InChI: InChI=1S/C21H30N6OS.HI/c22-20(26-10-12-27(13-11-26)21-23-7-14-29-21)24-15-17-1-3-19(4-2-17)25-8-5-18(16-28)6-9-25;/h1-4,7,14,18,28H,5-6,8-13,15-16H2,(H2,22,24);1H
• InChIKey: QKIUISQEEPFNAM-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 81.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111069445) is N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)N1CCN(c2nccs2)CC1.

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

The InChIKey is QKIUISQEEPFNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS.HI/c22-20(26-10-12-27(13-11-26)21-23-7-14-29-21)24-15-17-1-3-19(4-2-17)25-8-5-18(16-28)6-9-25;/h1-4,7,14,18,28H,5-6,8-13,15-16H2,(H2,22,24);1H.

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

N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111069445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).