7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H26N4O3S+2 — CID 9259001

IUPAC7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OCC[NH+]2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-26-17-2-4-18(5-3-17)27-12-10-22-6-8-23(9-7-22)15-16-14-19(25)24-11-13-28-20(24)21-16/h2-5,11,13-14H,6-10,12,15H2,1H3/p+2
InChIKeyQPPWQADEYWQZDY-UHFFFAOYSA-P
MW402.52 g/mol
LogP-0.87
Rot. Bonds7

About 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9259001) has the molecular formula C20H26N4O3S+2 and a molecular weight of 402.52 g/mol. Its IUPAC name is 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9259001
Molecular FormulaC20H26N4O3S+2
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OCC[NH+]2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-26-17-2-4-18(5-3-17)27-12-10-22-6-8-23(9-7-22)15-16-14-19(25)24-11-13-28-20(24)21-16/h2-5,11,13-14H,6-10,12,15H2,1H3/p+2
InChIKeyQPPWQADEYWQZDY-UHFFFAOYSA-P
XLogP-0.87
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8745200
7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2463648
7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458009
7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467161
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dimethoxybenzoate
CID 2659412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-tert-butylphenoxy)butanoate
CID 7147512
7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7473319
(2,4-dimethoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 2657671
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3929183
7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112798896
7-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357933
7-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9002422

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9259001) is 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(OCC[NH+]2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)cc1.
What is the InChIKey of 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QPPWQADEYWQZDY-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24N4O3S/c1-26-17-2-4-18(5-3-17)27-12-10-22-6-8-23(9-7-22)15-16-14-19(25)24-11-13-28-20(24)21-16/h2-5,11,13-14H,6-10,12,15H2,1H3/p+2.
What are the key properties of 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 402.52 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9259001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).