[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium

C28H41FN2O4S+2 — CID 144954420

About [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium

[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium (PubChem CID 144954420) has the molecular formula C28H41FN2O4S+2 and a molecular weight of 520.71 g/mol. Its IUPAC name is [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium.

Molecular Properties

• Compound Name: [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium
• PubChem CID: 144954420
• Molecular Formula: C28H41FN2O4S+2
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.28
• IUPAC Name: [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium
• SMILES: CC(C)(C)OC(=O)N1CCC(C[OH+]c2ccc(C3=CCC(C(=O)N4CC[SH+]CC4)CC3)cc2F)CC1
• InChI: InChI=1S/C28H39FN2O4S/c1-28(2,3)35-27(33)31-12-10-20(11-13-31)19-34-25-9-8-23(18-24(25)29)21-4-6-22(7-5-21)26(32)30-14-16-36-17-15-30/h4,8-9,18,20,22H,5-7,10-17,19H2,1-3H3/p+2
• InChIKey: WKOQDKUJYMPGNE-UHFFFAOYSA-P
• XLogP: 4.55
• TPSA: 62.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium?

The IUPAC name of [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium (CID 144954420) is [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium.

What is the SMILES notation for [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium?

The canonical SMILES for [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium is CC(C)(C)OC(=O)N1CCC(C[OH+]c2ccc(C3=CCC(C(=O)N4CC[SH+]CC4)CC3)cc2F)CC1.

What is the InChIKey of [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium?

The InChIKey is WKOQDKUJYMPGNE-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H39FN2O4S/c1-28(2,3)35-27(33)31-12-10-20(11-13-31)19-34-25-9-8-23(18-24(25)29)21-4-6-22(7-5-21)26(32)30-14-16-36-17-15-30/h4,8-9,18,20,22H,5-7,10-17,19H2,1-3H3/p+2.

What are the key properties of [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium?

[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium has a molecular weight of 520.71 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium is sourced from PubChem (CID 144954420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).