7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H23N5O3S3 — CID 46322299

IUPAC7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1
InChIInChI=1S/C22H23N5O3S3/c1-15-5-6-16(2)19(12-15)33(29,30)26-9-7-25(8-10-26)14-17-13-20(28)27-22(23-17)32-21(24-27)18-4-3-11-31-18/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyURCRSFZPQXTLHR-UHFFFAOYSA-N
MW501.66 g/mol
LogP3.00
Rot. Bonds5

About 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46322299) has the molecular formula C22H23N5O3S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46322299
Molecular FormulaC22H23N5O3S3
Molecular Weight501.66 g/mol
Exact Mass501.10
IUPAC Name7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1
InChIInChI=1S/C22H23N5O3S3/c1-15-5-6-16(2)19(12-15)33(29,30)26-9-7-25(8-10-26)14-17-13-20(28)27-22(23-17)32-21(24-27)18-4-3-11-31-18/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyURCRSFZPQXTLHR-UHFFFAOYSA-N
XLogP3.00
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46322299) is 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)c1.
What is the InChIKey of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is URCRSFZPQXTLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S3/c1-15-5-6-16(2)19(12-15)33(29,30)26-9-7-25(8-10-26)14-17-13-20(28)27-22(23-17)32-21(24-27)18-4-3-11-31-18/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 501.66 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46322299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).