N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C23H34FIN6O — CID 111808353

About N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111808353) has the molecular formula C23H34FIN6O and a molecular weight of 556.47 g/mol. Its IUPAC name is N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111808353
• Molecular Formula: C23H34FIN6O
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.18
• IUPAC Name: N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: Cc1nc(CN2CCC(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)CC2)oc1C.I
• InChI: InChI=1S/C23H33FN6O.HI/c1-17-18(2)31-22(27-17)16-28-9-7-19(8-10-28)15-26-23(25)30-13-11-29(12-14-30)21-5-3-20(24)4-6-21;/h3-6,19H,7-16H2,1-2H3,(H2,25,26);1H
• InChIKey: CKSXPJVAUXBNTK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111808353) is N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is Cc1nc(CN2CCC(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)CC2)oc1C.I.

What is the InChIKey of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is CKSXPJVAUXBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O.HI/c1-17-18(2)31-22(27-17)16-28-9-7-19(8-10-28)15-26-23(25)30-13-11-29(12-14-30)21-5-3-20(24)4-6-21;/h3-6,19H,7-16H2,1-2H3,(H2,25,26);1H.

What are the key properties of N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?

N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111808353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).