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

C19H20N4O4S — CID 20952933

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nc2s1
InChIInChI=1S/C19H20N4O4S/c1-11-22-23-15(24)9-14(21-18(23)28-11)10-27-16(25)12-5-7-13(8-6-12)20-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,20,26)
InChIKeyOWCXVALQSNCPQX-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.80
Rot. Bonds4

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 20952933) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate
PubChem CID20952933
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nc2s1
InChIInChI=1S/C19H20N4O4S/c1-11-22-23-15(24)9-14(21-18(23)28-11)10-27-16(25)12-5-7-13(8-6-12)20-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,20,26)
InChIKeyOWCXVALQSNCPQX-UHFFFAOYSA-N
XLogP2.80
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate (CID 20952933) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate is Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nc2s1.
What is the InChIKey of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is OWCXVALQSNCPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11-22-23-15(24)9-14(21-18(23)28-11)10-27-16(25)12-5-7-13(8-6-12)20-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,20,26).
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 20952933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).