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

C16H20N6OS — CID 51104418

IUPAC2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCC(c4ccn[nH]4)CC3)nc2s1
InChIInChI=1S/C16H20N6OS/c1-2-14-20-22-15(23)9-12(18-16(22)24-14)10-21-7-4-11(5-8-21)13-3-6-17-19-13/h3,6,9,11H,2,4-5,7-8,10H2,1H3,(H,17,19)
InChIKeyZDMOXVJDMOSULB-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.82
Rot. Bonds4

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

2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51104418) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51104418
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCC(c4ccn[nH]4)CC3)nc2s1
InChIInChI=1S/C16H20N6OS/c1-2-14-20-22-15(23)9-12(18-16(22)24-14)10-21-7-4-11(5-8-21)13-3-6-17-19-13/h3,6,9,11H,2,4-5,7-8,10H2,1H3,(H,17,19)
InChIKeyZDMOXVJDMOSULB-UHFFFAOYSA-N
XLogP1.82
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51104418) is 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CCC(c4ccn[nH]4)CC3)nc2s1.
What is the InChIKey of 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZDMOXVJDMOSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-2-14-20-22-15(23)9-12(18-16(22)24-14)10-21-7-4-11(5-8-21)13-3-6-17-19-13/h3,6,9,11H,2,4-5,7-8,10H2,1H3,(H,17,19).
What are the key properties of 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[4-(1H-pyrazol-5-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 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51104418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).