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

C16H22N4O2S — CID 17449690

IUPAC7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C16H22N4O2S/c1-12(2)9-14(21)19-5-3-18(4-6-19)11-13-10-15(22)20-7-8-23-16(20)17-13/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKeyTZYJEBTYNYWTKZ-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.45
Rot. Bonds4

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

7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17449690) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17449690
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C16H22N4O2S/c1-12(2)9-14(21)19-5-3-18(4-6-19)11-13-10-15(22)20-7-8-23-16(20)17-13/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKeyTZYJEBTYNYWTKZ-UHFFFAOYSA-N
XLogP1.45
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17449690) is 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(C)CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TZYJEBTYNYWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12(2)9-14(21)19-5-3-18(4-6-19)11-13-10-15(22)20-7-8-23-16(20)17-13/h7-8,10,12H,3-6,9,11H2,1-2H3.
What are the key properties of 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 334.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17449690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).