[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone

C19H23FN4O3S2 — CID 55385315

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
SMILESCSc1ncc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O3S2/c1-28-19-21-12-17(24(19)15-4-2-14(20)3-5-15)18(25)23-9-7-22(8-10-23)16-6-11-29(26,27)13-16/h2-5,12,16H,6-11,13H2,1H3
InChIKeyOGVIYADHLUJORZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.68
Rot. Bonds4

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone (PubChem CID 55385315) has the molecular formula C19H23FN4O3S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
PubChem CID55385315
Molecular FormulaC19H23FN4O3S2
Molecular Weight438.55 g/mol
Exact Mass438.12
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
SMILESCSc1ncc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O3S2/c1-28-19-21-12-17(24(19)15-4-2-14(20)3-5-15)18(25)23-9-7-22(8-10-23)16-6-11-29(26,27)13-16/h2-5,12,16H,6-11,13H2,1H3
InChIKeyOGVIYADHLUJORZ-UHFFFAOYSA-N
XLogP1.68
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone (CID 55385315) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone is CSc1ncc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)n1-c1ccc(F)cc1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The InChIKey is OGVIYADHLUJORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S2/c1-28-19-21-12-17(24(19)15-4-2-14(20)3-5-15)18(25)23-9-7-22(8-10-23)16-6-11-29(26,27)13-16/h2-5,12,16H,6-11,13H2,1H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone is sourced from PubChem (CID 55385315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).