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

C15H17N4O3S3+ — CID 8745200

IUPAC7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)nc2sccn12
InChIInChI=1S/C15H16N4O3S3/c20-13-10-12(16-15-19(13)7-9-24-15)11-17-3-5-18(6-4-17)25(21,22)14-2-1-8-23-14/h1-2,7-10H,3-6,11H2/p+1
InChIKeyIMZXADXINJPZKF-UHFFFAOYSA-O
MW397.53 g/mol
LogP-0.09
Rot. Bonds4

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

7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8745200) has the molecular formula C15H17N4O3S3+ and a molecular weight of 397.53 g/mol. Its IUPAC name is 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8745200
Molecular FormulaC15H17N4O3S3+
Molecular Weight397.53 g/mol
Exact Mass397.05
IUPAC Name7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)nc2sccn12
InChIInChI=1S/C15H16N4O3S3/c20-13-10-12(16-15-19(13)7-9-24-15)11-17-3-5-18(6-4-17)25(21,22)14-2-1-8-23-14/h1-2,7-10H,3-6,11H2/p+1
InChIKeyIMZXADXINJPZKF-UHFFFAOYSA-O
XLogP-0.09
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467161
7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2463648
2-thiophen-3-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 8687190
5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
CID 8686853
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-[[(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
1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 7029027
2-methyl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8686777
7-[[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 45355856
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
N-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8686905

Frequently Asked Questions

What is the IUPAC name of 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8745200) is 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-thiophen-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)c3cccs3)CC2)nc2sccn12.
What is the InChIKey of 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IMZXADXINJPZKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O3S3/c20-13-10-12(16-15-19(13)7-9-24-15)11-17-3-5-18(6-4-17)25(21,22)14-2-1-8-23-14/h1-2,7-10H,3-6,11H2/p+1.
What are the key properties of 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 397.53 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8745200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).