(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate

C22H20N4O5S — CID 20953065

IUPAC(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
SMILESCCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccco4)cc3)nc2s1
InChIInChI=1S/C22H20N4O5S/c1-2-3-6-18-25-26-19(27)12-16(24-22(26)32-18)13-31-21(29)14-7-9-15(10-8-14)23-20(28)17-5-4-11-30-17/h4-5,7-12H,2-3,6,13H2,1H3,(H,23,28)
InChIKeyZQJWDCTZLNQTJN-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.70
Rot. Bonds8

About (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate

(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate (PubChem CID 20953065) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
PubChem CID20953065
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
SMILESCCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccco4)cc3)nc2s1
InChIInChI=1S/C22H20N4O5S/c1-2-3-6-18-25-26-19(27)12-16(24-22(26)32-18)13-31-21(29)14-7-9-15(10-8-14)23-20(28)17-5-4-11-30-17/h4-5,7-12H,2-3,6,13H2,1H3,(H,23,28)
InChIKeyZQJWDCTZLNQTJN-UHFFFAOYSA-N
XLogP3.70
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 20953092
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 7734276
N-[2-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]furan-2-carboxamide
CID 20939422
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 4-[(2-methylbenzoyl)amino]benzoate
CID 46343684
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate
CID 20953101
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
heptyl 4-(furan-2-carbonylamino)benzoate
CID 565794
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
CID 20953239
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 46343302

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate (CID 20953065) is (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate is CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccco4)cc3)nc2s1.
What is the InChIKey of (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate?
The InChIKey is ZQJWDCTZLNQTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-2-3-6-18-25-26-19(27)12-16(24-22(26)32-18)13-31-21(29)14-7-9-15(10-8-14)23-20(28)17-5-4-11-30-17/h4-5,7-12H,2-3,6,13H2,1H3,(H,23,28).
What are the key properties of (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate?
(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate has a molecular weight of 452.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 20953065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).