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

C24H25N5O3S2 — CID 46321109

IUPAC7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc3s2)c1
InChIInChI=1S/C24H25N5O3S2/c1-16-5-4-6-19(13-16)23-26-29-22(30)15-21(25-24(29)33-23)27-9-11-28(12-10-27)34(31,32)20-14-17(2)7-8-18(20)3/h4-8,13-15H,9-12H2,1-3H3
InChIKeyWBVSHKLOEQKENB-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.25
Rot. Bonds4

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

7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46321109) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46321109
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc3s2)c1
InChIInChI=1S/C24H25N5O3S2/c1-16-5-4-6-19(13-16)23-26-29-22(30)15-21(25-24(29)33-23)27-9-11-28(12-10-27)34(31,32)20-14-17(2)7-8-18(20)3/h4-8,13-15H,9-12H2,1-3H3
InChIKeyWBVSHKLOEQKENB-UHFFFAOYSA-N
XLogP3.25
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46321109) is 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc3s2)c1.
What is the InChIKey of 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WBVSHKLOEQKENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-16-5-4-6-19(13-16)23-26-29-22(30)15-21(25-24(29)33-23)27-9-11-28(12-10-27)34(31,32)20-14-17(2)7-8-18(20)3/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 495.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46321109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).