(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate

C21H22N4O4S — CID 20953146

IUPAC(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
SMILESCC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIInChI=1S/C21H22N4O4S/c1-13(26)22-17-10-6-5-9-16(17)20(28)29-12-15-11-18(27)25-21(23-15)30-19(24-25)14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,22,26)
InChIKeyQYZIWUQOAGRXBY-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.51
Rot. Bonds5

About (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate (PubChem CID 20953146) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate.

Molecular Properties

Compound Name(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
PubChem CID20953146
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
SMILESCC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIInChI=1S/C21H22N4O4S/c1-13(26)22-17-10-6-5-9-16(17)20(28)29-12-15-11-18(27)25-21(23-15)30-19(24-25)14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,22,26)
InChIKeyQYZIWUQOAGRXBY-UHFFFAOYSA-N
XLogP3.51
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
The IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate (CID 20953146) is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate.
What is the SMILES notation for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
The canonical SMILES for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate is CC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1.
What is the InChIKey of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
The InChIKey is QYZIWUQOAGRXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13(26)22-17-10-6-5-9-16(17)20(28)29-12-15-11-18(27)25-21(23-15)30-19(24-25)14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,22,26).
What are the key properties of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate?
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate has a molecular weight of 426.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate is sourced from PubChem (CID 20953146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).