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

C25H24N4O5S — CID 46343684

IUPAC[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate
SMILESCCOCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4C)cc3)nc2s1
InChIInChI=1S/C25H24N4O5S/c1-3-33-13-12-21-28-29-22(30)14-19(27-25(29)35-21)15-34-24(32)17-8-10-18(11-9-17)26-23(31)20-7-5-4-6-16(20)2/h4-11,14H,3,12-13,15H2,1-2H3,(H,26,31)
InChIKeyQGBPCYNONZDNNS-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.65
Rot. Bonds9

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

[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate (PubChem CID 46343684) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate
PubChem CID46343684
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate
SMILESCCOCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4C)cc3)nc2s1
InChIInChI=1S/C25H24N4O5S/c1-3-33-13-12-21-28-29-22(30)14-19(27-25(29)35-21)15-34-24(32)17-8-10-18(11-9-17)26-23(31)20-7-5-4-6-16(20)2/h4-11,14H,3,12-13,15H2,1-2H3,(H,26,31)
InChIKeyQGBPCYNONZDNNS-UHFFFAOYSA-N
XLogP3.65
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 20946678
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate
CID 46343673
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946679
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 20953065
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
CID 20946652
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953249
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
CID 46343677
(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 4-pyrrol-1-ylbenzoate
CID 7632649
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-chlorobenzoyl)amino]benzoate
CID 46343207

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate?
The IUPAC name of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate (CID 46343684) is [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate?
The canonical SMILES for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate is CCOCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4C)cc3)nc2s1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate?
The InChIKey is QGBPCYNONZDNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-33-13-12-21-28-29-22(30)14-19(27-25(29)35-21)15-34-24(32)17-8-10-18(11-9-17)26-23(31)20-7-5-4-6-16(20)2/h4-11,14H,3,12-13,15H2,1-2H3,(H,26,31).
What are the key properties of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate?
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 46343684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).