(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate

C24H22N4O5S — CID 20953032

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccc(C)cc3)nc2s1
InChIInChI=1S/C24H22N4O5S/c1-3-21-27-28-22(30)12-16(25-24(28)34-21)13-33-23(31)18-6-4-5-7-19(18)26-20(29)14-32-17-10-8-15(2)9-11-17/h4-12H,3,13-14H2,1-2H3,(H,26,29)
InChIKeyWHKJSDJIOUKRKE-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.40
Rot. Bonds8

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate (PubChem CID 20953032) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
PubChem CID20953032
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccc(C)cc3)nc2s1
InChIInChI=1S/C24H22N4O5S/c1-3-21-27-28-22(30)12-16(25-24(28)34-21)13-33-23(31)18-6-4-5-7-19(18)26-20(29)14-32-17-10-8-15(2)9-11-17/h4-12H,3,13-14H2,1-2H3,(H,26,29)
InChIKeyWHKJSDJIOUKRKE-UHFFFAOYSA-N
XLogP3.40
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
CID 20953258
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(3-phenylpropanoylamino)benzoate
CID 20953037
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(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 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953249
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
(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-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(3-chlorobenzoyl)amino]benzoate
CID 46343320
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate
CID 20946624
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate
CID 46343673
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
CID 46343677

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate (CID 20953032) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate is CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccc(C)cc3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate?
The InChIKey is WHKJSDJIOUKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-3-21-27-28-22(30)12-16(25-24(28)34-21)13-33-23(31)18-6-4-5-7-19(18)26-20(29)14-32-17-10-8-15(2)9-11-17/h4-12H,3,13-14H2,1-2H3,(H,26,29).
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate has a molecular weight of 478.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 20953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).