N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine

C28H44N4O3S — CID 173479698

About N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine

N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine (PubChem CID 173479698) has the molecular formula C28H44N4O3S and a molecular weight of 516.75 g/mol. Its IUPAC name is N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine.

Molecular Properties

• Compound Name: N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine
• PubChem CID: 173479698
• Molecular Formula: C28H44N4O3S
• Molecular Weight: 516.75 g/mol
• Exact Mass: 516.31
• IUPAC Name: N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine
• SMILES: CC[C@H](CC1CCCCC1)/N=c1\[nH][s+]([O-])nc1N1CCCC(C(OCCCOC)c2ccccc2)C1
• InChI: InChI=1S/C28H44N4O3S/c1-3-25(20-22-12-6-4-7-13-22)29-27-28(31-36(33)30-27)32-17-10-16-24(21-32)26(35-19-11-18-34-2)23-14-8-5-9-15-23/h5,8-9,14-15,22,24-26H,3-4,6-7,10-13,16-21H2,1-2H3,(H,29,30)/t24?,25-,26?,36?/m1/s1
• InChIKey: UKARQJNJOBTTSH-WGQYCQMISA-N
• XLogP: 5.80
• TPSA: 85.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.75
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine?

The IUPAC name of N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine (CID 173479698) is N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine.

What is the SMILES notation for N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine?

The canonical SMILES for N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine is CC[C@H](CC1CCCCC1)/N=c1\[nH][s+]([O-])nc1N1CCCC(C(OCCCOC)c2ccccc2)C1.

What is the InChIKey of N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine?

The InChIKey is UKARQJNJOBTTSH-WGQYCQMISA-N. The full InChI is InChI=1S/C28H44N4O3S/c1-3-25(20-22-12-6-4-7-13-22)29-27-28(31-36(33)30-27)32-17-10-16-24(21-32)26(35-19-11-18-34-2)23-14-8-5-9-15-23/h5,8-9,14-15,22,24-26H,3-4,6-7,10-13,16-21H2,1-2H3,(H,29,30)/t24?,25-,26?,36?/m1/s1.

What are the key properties of N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine?

N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine has a molecular weight of 516.75 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-cyclohexylbutan-2-yl]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-imine is sourced from PubChem (CID 173479698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).