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

C21H21N4O3S2+ — CID 2467161

IUPAC7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sccn12
InChIInChI=1S/C21H20N4O3S2/c26-20-14-18(22-21-25(20)11-12-29-21)15-23-7-9-24(10-8-23)30(27,28)19-6-5-16-3-1-2-4-17(16)13-19/h1-6,11-14H,7-10,15H2/p+1
InChIKeyKPYKHZOYHMRLMH-UHFFFAOYSA-O
MW441.56 g/mol
LogP1.00
Rot. Bonds4

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

7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2467161) has the molecular formula C21H21N4O3S2+ and a molecular weight of 441.56 g/mol. Its IUPAC name is 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2467161
Molecular FormulaC21H21N4O3S2+
Molecular Weight441.56 g/mol
Exact Mass441.10
IUPAC Name7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sccn12
InChIInChI=1S/C21H20N4O3S2/c26-20-14-18(22-21-25(20)11-12-29-21)15-23-7-9-24(10-8-23)30(27,28)19-6-5-16-3-1-2-4-17(16)13-19/h1-6,11-14H,7-10,15H2/p+1
InChIKeyKPYKHZOYHMRLMH-UHFFFAOYSA-O
XLogP1.00
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.00
H-Bond Donors ≤ 51
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-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9259001
7-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42912158
1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium
CID 4755936
7-[[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 45355856
5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 42666953
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
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
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1,3-thiazole
CID 17451097
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246

Frequently Asked Questions

What is the IUPAC name of 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2467161) is 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sccn12.
What is the InChIKey of 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KPYKHZOYHMRLMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O3S2/c26-20-14-18(22-21-25(20)11-12-29-21)15-23-7-9-24(10-8-23)30(27,28)19-6-5-16-3-1-2-4-17(16)13-19/h1-6,11-14H,7-10,15H2/p+1.
What are the key properties of 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 441.56 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2467161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).