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

C15H18N6OS — CID 86773456

IUPAC2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCC(c4cn[nH]c4)CC3)nc2s1
InChIInChI=1S/C15H18N6OS/c1-10-19-21-14(22)6-13(18-15(21)23-10)9-20-4-2-11(3-5-20)12-7-16-17-8-12/h6-8,11H,2-5,9H2,1H3,(H,16,17)
InChIKeyXSNPANOKMZIHIK-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.56
Rot. Bonds3

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

2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 86773456) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID86773456
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCC(c4cn[nH]c4)CC3)nc2s1
InChIInChI=1S/C15H18N6OS/c1-10-19-21-14(22)6-13(18-15(21)23-10)9-20-4-2-11(3-5-20)12-7-16-17-8-12/h6-8,11H,2-5,9H2,1H3,(H,16,17)
InChIKeyXSNPANOKMZIHIK-UHFFFAOYSA-N
XLogP1.56
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 86773456) is 2-methyl-7-[[4-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN3CCC(c4cn[nH]c4)CC3)nc2s1.
What is the InChIKey of 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XSNPANOKMZIHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-10-19-21-14(22)6-13(18-15(21)23-10)9-20-4-2-11(3-5-20)12-7-16-17-8-12/h6-8,11H,2-5,9H2,1H3,(H,16,17).
What are the key properties of 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 330.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 86773456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).