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

C24H21FN4O4S — CID 46343345

IUPAC[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
SMILESCC(C)Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)nc2s1
InChIInChI=1S/C24H21FN4O4S/c1-14(2)9-20-28-29-21(30)12-19(27-24(29)34-20)13-33-23(32)16-6-4-8-18(11-16)26-22(31)15-5-3-7-17(25)10-15/h3-8,10-12,14H,9,13H2,1-2H3,(H,26,31)
InChIKeyPQNULXLXYODBCP-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.10
Rot. Bonds7

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

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate (PubChem CID 46343345) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
PubChem CID46343345
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate
SMILESCC(C)Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)nc2s1
InChIInChI=1S/C24H21FN4O4S/c1-14(2)9-20-28-29-21(30)12-19(27-24(29)34-20)13-33-23(32)16-6-4-8-18(11-16)26-22(31)15-5-3-7-17(25)10-15/h3-8,10-12,14H,9,13H2,1-2H3,(H,26,31)
InChIKeyPQNULXLXYODBCP-UHFFFAOYSA-N
XLogP4.10
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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 3-(2-methylpropanoylamino)benzoate
CID 20953239
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate
CID 46343213
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-chlorobenzoyl)amino]benzoate
CID 46343207
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3,4,5-triethoxybenzoate
CID 20946410
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-fluorobenzoyl)amino]benzoate
CID 46343476
4-chloro-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
CID 46258390
(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methylbenzoyl)amino]benzoate
CID 46343543
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
CID 20953102
(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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate?
The IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate (CID 46343345) is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate?
The canonical SMILES for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate is CC(C)Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)nc2s1.
What is the InChIKey of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate?
The InChIKey is PQNULXLXYODBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-14(2)9-20-28-29-21(30)12-19(27-24(29)34-20)13-33-23(32)16-6-4-8-18(11-16)26-22(31)15-5-3-7-17(25)10-15/h3-8,10-12,14H,9,13H2,1-2H3,(H,26,31).
What are the key properties of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate?
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate has a molecular weight of 480.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 3-[(3-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 46343345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).