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

C23H29N5O3S2 — CID 55831151

IUPAC7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)nc2s1
InChIInChI=1S/C23H29N5O3S2/c1-17-25-28-22(29)15-20(24-23(28)32-17)16-26-11-13-27(14-12-26)33(30,31)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h7-10,15,18H,2-6,11-14,16H2,1H3
InChIKeyACKGDWCHWQRDCJ-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.01
Rot. Bonds5

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

7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55831151) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID55831151
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)nc2s1
InChIInChI=1S/C23H29N5O3S2/c1-17-25-28-22(29)15-20(24-23(28)32-17)16-26-11-13-27(14-12-26)33(30,31)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h7-10,15,18H,2-6,11-14,16H2,1H3
InChIKeyACKGDWCHWQRDCJ-UHFFFAOYSA-N
XLogP3.01
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 55831151) is 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)nc2s1.
What is the InChIKey of 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ACKGDWCHWQRDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-17-25-28-22(29)15-20(24-23(28)32-17)16-26-11-13-27(14-12-26)33(30,31)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h7-10,15,18H,2-6,11-14,16H2,1H3.
What are the key properties of 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 487.65 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55831151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).