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

C23H19FN4O4S — CID 46343640

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1
InChIInChI=1S/C23H19FN4O4S/c1-2-3-19-27-28-20(29)12-18(26-23(28)33-19)13-32-22(31)15-6-10-17(11-7-15)25-21(30)14-4-8-16(24)9-5-14/h4-12H,2-3,13H2,1H3,(H,25,30)
InChIKeyAJHQHOJJLOXCPS-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.85
Rot. Bonds7

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate (PubChem CID 46343640) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
PubChem CID46343640
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1
InChIInChI=1S/C23H19FN4O4S/c1-2-3-19-27-28-20(29)12-18(26-23(28)33-19)13-32-22(31)15-6-10-17(11-7-15)25-21(30)14-4-8-16(24)9-5-14/h4-12H,2-3,13H2,1H3,(H,25,30)
InChIKeyAJHQHOJJLOXCPS-UHFFFAOYSA-N
XLogP3.85
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 20953065
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
CID 46343677
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate
CID 46343684
4-chloro-N-[3-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]benzamide
CID 46258534
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
CID 20953239
(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
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-acetamidobenzoate
CID 20953249
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
CID 20946322
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate
CID 20946639
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
CID 46343345

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate (CID 46343640) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate is CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate?
The InChIKey is AJHQHOJJLOXCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-2-3-19-27-28-20(29)12-18(26-23(28)33-19)13-32-22(31)15-6-10-17(11-7-15)25-21(30)14-4-8-16(24)9-5-14/h4-12H,2-3,13H2,1H3,(H,25,30).
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate has a molecular weight of 466.49 g/mol, XLogP of 3.85, 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 4-[(4-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).