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

C25H24N4O5S — CID 20953258

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3cccc(C)c3)nc2s1
InChIInChI=1S/C25H24N4O5S/c1-3-7-22-28-29-23(31)13-17(26-25(29)35-22)14-34-24(32)19-10-4-5-11-20(19)27-21(30)15-33-18-9-6-8-16(2)12-18/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,27,30)
InChIKeyBNOBZBNYDAWSFS-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.79
Rot. Bonds9

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate (PubChem CID 20953258) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
PubChem CID20953258
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3cccc(C)c3)nc2s1
InChIInChI=1S/C25H24N4O5S/c1-3-7-22-28-29-23(31)13-17(26-25(29)35-22)14-34-24(32)19-10-4-5-11-20(19)27-21(30)15-33-18-9-6-8-16(2)12-18/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,27,30)
InChIKeyBNOBZBNYDAWSFS-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 20953032
(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-[(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
(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 2-(3-phenylpropanoylamino)benzoate
CID 20953037
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methylphenoxy)acetate
CID 20946624
[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
CID 46343348
(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
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 46343310
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
CID 20946678

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate (CID 20953258) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate is CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3cccc(C)c3)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate?
The InChIKey is BNOBZBNYDAWSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-7-22-28-29-23(31)13-17(26-25(29)35-22)14-34-24(32)19-10-4-5-11-20(19)27-21(30)15-33-18-9-6-8-16(2)12-18/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,27,30).
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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 2-[[2-(3-methylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 20953258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).