[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate

C19H19ClN4O4S — CID 20946253

IUPAC[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
SMILESCC(C)Cc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C19H19ClN4O4S/c1-11(2)7-15-23-24-16(25)8-14(22-19(24)29-15)10-28-17(26)9-21-18(27)12-3-5-13(20)6-4-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,27)
InChIKeyJOLNADWLPUACDG-UHFFFAOYSA-N
MW434.91 g/mol
LogP2.48
Rot. Bonds7

About [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 20946253) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID20946253
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
SMILESCC(C)Cc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C19H19ClN4O4S/c1-11(2)7-15-23-24-16(25)8-14(22-19(24)29-15)10-28-17(26)9-21-18(27)12-3-5-13(20)6-4-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,27)
InChIKeyJOLNADWLPUACDG-UHFFFAOYSA-N
XLogP2.48
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
CID 46258390
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-phenylsulfanylacetate
CID 20946398
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate
CID 20946410
2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide
CID 20874287
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
CID 46343345
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
CID 46258534
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135403913
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791538

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate (CID 20946253) is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate is CC(C)Cc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(Cl)cc3)nc2s1.
What is the InChIKey of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is JOLNADWLPUACDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-11(2)7-15-23-24-16(25)8-14(22-19(24)29-15)10-28-17(26)9-21-18(27)12-3-5-13(20)6-4-12/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,27).
What are the key properties of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate?
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 434.91 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 20946253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).