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

C16H20N6OS — CID 51104369

IUPAC2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCC(c4ccnn4C)CC3)nc2s1
InChIInChI=1S/C16H20N6OS/c1-11-19-22-15(23)9-13(18-16(22)24-11)10-21-7-4-12(5-8-21)14-3-6-17-20(14)2/h3,6,9,12H,4-5,7-8,10H2,1-2H3
InChIKeyBEBOZYFOIFBXDT-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.57
Rot. Bonds3

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

2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51104369) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51104369
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCC(c4ccnn4C)CC3)nc2s1
InChIInChI=1S/C16H20N6OS/c1-11-19-22-15(23)9-13(18-16(22)24-11)10-21-7-4-12(5-8-21)14-3-6-17-20(14)2/h3,6,9,12H,4-5,7-8,10H2,1-2H3
InChIKeyBEBOZYFOIFBXDT-UHFFFAOYSA-N
XLogP1.57
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51104369) is 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN3CCC(c4ccnn4C)CC3)nc2s1.
What is the InChIKey of 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BEBOZYFOIFBXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11-19-22-15(23)9-13(18-16(22)24-11)10-21-7-4-12(5-8-21)14-3-6-17-20(14)2/h3,6,9,12H,4-5,7-8,10H2,1-2H3.
What are the key properties of 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 344.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51104369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).