7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H24ClN5OS+2 — CID 8693471

IUPAC7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(C[NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)nc2s1
InChIInChI=1S/C19H22ClN5OS/c1-2-17-22-25-18(26)11-16(21-19(25)27-17)13-24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3/p+2
InChIKeyAIJDFCDLVFSWNF-UHFFFAOYSA-P
MW405.96 g/mol
LogP-0.15
Rot. Bonds5

About 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8693471) has the molecular formula C19H24ClN5OS+2 and a molecular weight of 405.96 g/mol. Its IUPAC name is 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID8693471
Molecular FormulaC19H24ClN5OS+2
Molecular Weight405.96 g/mol
Exact Mass405.14
IUPAC Name7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(C[NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)nc2s1
InChIInChI=1S/C19H22ClN5OS/c1-2-17-22-25-18(26)11-16(21-19(25)27-17)13-24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3/p+2
InChIKeyAIJDFCDLVFSWNF-UHFFFAOYSA-P
XLogP-0.15
TPSA56.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803719
2-ethyl-7-[(3-hydroxyazetidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 63281999
2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803467
2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803584
2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803625
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431128
7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92707154
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7614616
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
CID 62655022

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 8693471) is 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(C[NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)nc2s1.
What is the InChIKey of 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AIJDFCDLVFSWNF-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H22ClN5OS/c1-2-17-22-25-18(26)11-16(21-19(25)27-17)13-24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3/p+2.
What are the key properties of 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 405.96 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8693471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).