3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C17H23N5OS — CID 126941429

IUPAC3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(c3nc(C4CC4)ns3)CC2)c(=O)c1C
InChIInChI=1S/C17H23N5OS/c1-11-12(2)18-10-22(16(11)23)9-13-5-7-21(8-6-13)17-19-15(20-24-17)14-3-4-14/h10,13-14H,3-9H2,1-2H3
InChIKeyORSGYYSWWUTGDY-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.51
Rot. Bonds4

About 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941429) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941429
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(c3nc(C4CC4)ns3)CC2)c(=O)c1C
InChIInChI=1S/C17H23N5OS/c1-11-12(2)18-10-22(16(11)23)9-13-5-7-21(8-6-13)17-19-15(20-24-17)14-3-4-14/h10,13-14H,3-9H2,1-2H3
InChIKeyORSGYYSWWUTGDY-UHFFFAOYSA-N
XLogP2.51
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941429) is 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(c3nc(C4CC4)ns3)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is ORSGYYSWWUTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11-12(2)18-10-22(16(11)23)9-13-5-7-21(8-6-13)17-19-15(20-24-17)14-3-4-14/h10,13-14H,3-9H2,1-2H3.
What are the key properties of 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 345.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).