N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide

C23H39IN4O2S — CID 109449698

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449698) has the molecular formula C23H39IN4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449698
• Molecular Formula: C23H39IN4O2S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.18
• IUPAC Name: N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2c(s1)CCCC2)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C23H38N4O2S.HI/c1-24-23(25-13-6-10-22-26-20-8-2-3-9-21(20)30-22)27-14-11-18(12-15-27)29-17-19-7-4-5-16-28-19;/h18-19H,2-17H2,1H3,(H,24,25);1H
• InChIKey: XNVOWXQRNKTALK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 109449698) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCc1nc2c(s1)CCCC2)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is XNVOWXQRNKTALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S.HI/c1-24-23(25-13-6-10-22-26-20-8-2-3-9-21(20)30-22)27-14-11-18(12-15-27)29-17-19-7-4-5-16-28-19;/h18-19H,2-17H2,1H3,(H,24,25);1H.

What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 562.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).