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

C12H17N5O2S — CID 60672425

IUPAC7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(CCO)CC2)nc2scnn12
InChIInChI=1S/C12H17N5O2S/c18-6-5-15-1-3-16(4-2-15)8-10-7-11(19)17-12(14-10)20-9-13-17/h7,9,18H,1-6,8H2
InChIKeyXPTFVGWOGMNDIP-UHFFFAOYSA-N
MW295.37 g/mol
LogP-0.74
Rot. Bonds4

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

7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60672425) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60672425
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(CCO)CC2)nc2scnn12
InChIInChI=1S/C12H17N5O2S/c18-6-5-15-1-3-16(4-2-15)8-10-7-11(19)17-12(14-10)20-9-13-17/h7,9,18H,1-6,8H2
InChIKeyXPTFVGWOGMNDIP-UHFFFAOYSA-N
XLogP-0.74
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60672425) is 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCN(CCO)CC2)nc2scnn12.
What is the InChIKey of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XPTFVGWOGMNDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c18-6-5-15-1-3-16(4-2-15)8-10-7-11(19)17-12(14-10)20-9-13-17/h7,9,18H,1-6,8H2.
What are the key properties of 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 295.37 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60672425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).