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

C20H22N4O3S — CID 46656494

IUPAC7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C20H22N4O3S/c1-15(27-17-5-3-2-4-6-17)19(26)23-9-7-22(8-10-23)14-16-13-18(25)24-11-12-28-20(24)21-16/h2-6,11-13,15H,7-10,14H2,1H3
InChIKeyWKUAGQIZONZMJW-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.87
Rot. Bonds5

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

7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46656494) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46656494
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C20H22N4O3S/c1-15(27-17-5-3-2-4-6-17)19(26)23-9-7-22(8-10-23)14-16-13-18(25)24-11-12-28-20(24)21-16/h2-6,11-13,15H,7-10,14H2,1H3
InChIKeyWKUAGQIZONZMJW-UHFFFAOYSA-N
XLogP1.87
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46656494) is 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WKUAGQIZONZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15(27-17-5-3-2-4-6-17)19(26)23-9-7-22(8-10-23)14-16-13-18(25)24-11-12-28-20(24)21-16/h2-6,11-13,15H,7-10,14H2,1H3.
What are the key properties of 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46656494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).