7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H18N4O3S2 — CID 3557649

IUPAC7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sccn12
InChIInChI=1S/C17H18N4O3S2/c22-16-12-14(18-17-21(16)10-11-25-17)13-19-6-8-20(9-7-19)26(23,24)15-4-2-1-3-5-15/h1-5,10-12H,6-9,13H2
InChIKeyFLCKJUAVPQJNAO-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.26
Rot. Bonds4

About 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 3557649) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID3557649
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sccn12
InChIInChI=1S/C17H18N4O3S2/c22-16-12-14(18-17-21(16)10-11-25-17)13-19-6-8-20(9-7-19)26(23,24)15-4-2-1-3-5-15/h1-5,10-12H,6-9,13H2
InChIKeyFLCKJUAVPQJNAO-UHFFFAOYSA-N
XLogP1.26
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 3557649) is 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sccn12.
What is the InChIKey of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FLCKJUAVPQJNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c22-16-12-14(18-17-21(16)10-11-25-17)13-19-6-8-20(9-7-19)26(23,24)15-4-2-1-3-5-15/h1-5,10-12H,6-9,13H2.
What are the key properties of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 390.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 3557649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).