(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate

C20H22N4O4S — CID 20953239

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C(C)C)c3)nc2s1
InChIInChI=1S/C20H22N4O4S/c1-4-6-16-23-24-17(25)10-15(22-20(24)29-16)11-28-19(27)13-7-5-8-14(9-13)21-18(26)12(2)3/h5,7-10,12H,4,6,11H2,1-3H3,(H,21,26)
InChIKeyJYPFTYLOYWEHPC-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.06
Rot. Bonds7

About (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate (PubChem CID 20953239) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
PubChem CID20953239
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C(C)C)c3)nc2s1
InChIInChI=1S/C20H22N4O4S/c1-4-6-16-23-24-17(25)10-15(22-20(24)29-16)11-28-19(27)13-7-5-8-14(9-13)21-18(26)12(2)3/h5,7-10,12H,4,6,11H2,1-3H3,(H,21,26)
InChIKeyJYPFTYLOYWEHPC-UHFFFAOYSA-N
XLogP3.06
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate
CID 20946640
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 46343302
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
CID 46343345
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20952965
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953249
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
CID 20953102
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
CID 20946639
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chlorobenzoate
CID 20946613
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 20953023
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
CID 20953131
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate (CID 20953239) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate is CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C(C)C)c3)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate?
The InChIKey is JYPFTYLOYWEHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-6-16-23-24-17(25)10-15(22-20(24)29-16)11-28-19(27)13-7-5-8-14(9-13)21-18(26)12(2)3/h5,7-10,12H,4,6,11H2,1-3H3,(H,21,26).
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate has a molecular weight of 414.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 20953239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).