7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H18FN4O3S2+ — CID 8749149

IUPAC7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2sccn12
InChIInChI=1S/C17H17FN4O3S2/c18-14-3-1-2-4-15(14)27(24,25)21-7-5-20(6-8-21)12-13-11-16(23)22-9-10-26-17(22)19-13/h1-4,9-11H,5-8,12H2/p+1
InChIKeyQBIQCJVUERVJBN-UHFFFAOYSA-O
MW409.49 g/mol
LogP-0.02
Rot. Bonds4

About 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8749149) has the molecular formula C17H18FN4O3S2+ and a molecular weight of 409.49 g/mol. Its IUPAC name is 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8749149
Molecular FormulaC17H18FN4O3S2+
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2sccn12
InChIInChI=1S/C17H17FN4O3S2/c18-14-3-1-2-4-15(14)27(24,25)21-7-5-20(6-8-21)12-13-11-16(23)22-9-10-26-17(22)19-13/h1-4,9-11H,5-8,12H2/p+1
InChIKeyQBIQCJVUERVJBN-UHFFFAOYSA-O
XLogP-0.02
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-{[4-(phenylsulfonyl)piperazin-1-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3557649
6-Methyl-2-({2-oxo-2-[3-(phenylsulfonyl)imidazolidin-1-yl]ethyl}thio)pyrimidin-4-ol
CID 135467199
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135414013
7-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 45906460
7-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6466716
7-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8059596
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107262
2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 8222445
2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 8222446
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 8222555
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517050
7-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8749150

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8749149) is 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2sccn12.
What is the InChIKey of 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QBIQCJVUERVJBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17FN4O3S2/c18-14-3-1-2-4-15(14)27(24,25)21-7-5-20(6-8-21)12-13-11-16(23)22-9-10-26-17(22)19-13/h1-4,9-11H,5-8,12H2/p+1.
What are the key properties of 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 409.49 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8749149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).