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

C24H22N4O5S — CID 46343677

IUPAC(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(OC)cc3)nc2s1
InChIInChI=1S/C24H22N4O5S/c1-3-6-20-27-28-21(29)13-16(25-24(28)34-20)14-33-23(31)18-7-4-5-8-19(18)26-22(30)15-9-11-17(32-2)12-10-15/h4-5,7-13H,3,6,14H2,1-2H3,(H,26,30)
InChIKeyJNMRVYWEBSQRJS-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.72
Rot. Bonds8

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate (PubChem CID 46343677) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
PubChem CID46343677
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate
SMILESCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(OC)cc3)nc2s1
InChIInChI=1S/C24H22N4O5S/c1-3-6-20-27-28-21(29)13-16(25-24(28)34-20)14-33-23(31)18-7-4-5-8-19(18)26-22(30)15-9-11-17(32-2)12-10-15/h4-5,7-13H,3,6,14H2,1-2H3,(H,26,30)
InChIKeyJNMRVYWEBSQRJS-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-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
(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-chlorobenzoate
CID 20946613
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-ethoxybenzoyl)amino]benzoate
CID 46343277
(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-chlorobenzoyl)amino]benzoate
CID 46343320
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 46343302
(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 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 20953032

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-[(4-methoxybenzoyl)amino]benzoate?
The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate (CID 46343677) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate.
What is the SMILES notation for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate?
The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate is CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(OC)cc3)nc2s1.
What is the InChIKey of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate?
The InChIKey is JNMRVYWEBSQRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-3-6-20-27-28-21(29)13-16(25-24(28)34-20)14-33-23(31)18-7-4-5-8-19(18)26-22(30)15-9-11-17(32-2)12-10-15/h4-5,7-13H,3,6,14H2,1-2H3,(H,26,30).
What are the key properties of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate?
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4-methoxybenzoyl)amino]benzoate has a molecular weight of 478.53 g/mol, XLogP of 3.72, 8 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-[(4-methoxybenzoyl)amino]benzoate is sourced from PubChem (CID 46343677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).