[[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium

C16H21FN3O4S+ — CID 142170651

IUPAC[[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(C[C@@]1(C)NC(=O)NC1=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)/p+1/t16-/m1/s1
InChIKeyXEOZUNWHXSYISM-MRXNPFEDSA-O
MW370.43 g/mol
LogP1.09
Rot. Bonds4

About [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium

[[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 142170651) has the molecular formula C16H21FN3O4S+ and a molecular weight of 370.43 g/mol. Its IUPAC name is [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

Compound Name[[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium
PubChem CID142170651
Molecular FormulaC16H21FN3O4S+
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(C[C@@]1(C)NC(=O)NC1=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)/p+1/t16-/m1/s1
InChIKeyXEOZUNWHXSYISM-MRXNPFEDSA-O
XLogP1.09
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-3-{2-oxo-2-[4-(2-phenylethenesulfonyl)piperazin-1-yl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16295011
3-[2-(4-Benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16303224
5-[[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
CID 23133513
8-(Ethylsulfonyl)-3-(4-fluorobenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109554
3-(4-Fluorobenzyl)-8-(propylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109555
5-[1-(4-Fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 72104885
(E)-3-((1-(styrylsulfonyl)piperidin-4-yl)methyl)imidazolidine-2,4-dione
CID 71801583
8-(Butane-1-sulfonyl)-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27621910
8-Benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 34095448
1-(2-{3-[2-(4-Fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-5,5-dimethyl-2,4-imidazolidinedione
CID 56863374
5-[(2-Fluorophenyl)methyl]-5-[1-(3-methylsulfanylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 126462350
5-[[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylmethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 23133464

Frequently Asked Questions

What is the IUPAC name of [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium?
The IUPAC name of [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium (CID 142170651) is [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium.
What is the SMILES notation for [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium?
The canonical SMILES for [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(C[C@@]1(C)NC(=O)NC1=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium?
The InChIKey is XEOZUNWHXSYISM-MRXNPFEDSA-O. The full InChI is InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)/p+1/t16-/m1/s1.
What are the key properties of [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium?
[[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 370.43 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-fluorophenyl)piperidin-1-yl]-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 142170651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).