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

C17H21N5OS2 — CID 47535403

IUPAC2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCN(CCc4cccs4)CC3)nc2s1
InChIInChI=1S/C17H21N5OS2/c1-13-19-22-16(23)11-14(18-17(22)25-13)12-21-8-6-20(7-9-21)5-4-15-3-2-10-24-15/h2-3,10-11H,4-9,12H2,1H3
InChIKeyGCAMPMRGPFXWPW-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.88
Rot. Bonds5

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

2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47535403) has the molecular formula C17H21N5OS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47535403
Molecular FormulaC17H21N5OS2
Molecular Weight375.52 g/mol
Exact Mass375.12
IUPAC Name2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN3CCN(CCc4cccs4)CC3)nc2s1
InChIInChI=1S/C17H21N5OS2/c1-13-19-22-16(23)11-14(18-17(22)25-13)12-21-8-6-20(7-9-21)5-4-15-3-2-10-24-15/h2-3,10-11H,4-9,12H2,1H3
InChIKeyGCAMPMRGPFXWPW-UHFFFAOYSA-N
XLogP1.88
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.88
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-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47535403) is 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN3CCN(CCc4cccs4)CC3)nc2s1.
What is the InChIKey of 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GCAMPMRGPFXWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS2/c1-13-19-22-16(23)11-14(18-17(22)25-13)12-21-8-6-20(7-9-21)5-4-15-3-2-10-24-15/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.52 g/mol, XLogP of 1.88, 5 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-thiophen-2-ylethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47535403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).