(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate

C26H25N3O3S — CID 20946527

IUPAC(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
SMILESO=C(OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N3O3S/c30-22-16-21(27-26-29(22)28-24(33-26)20-14-8-3-9-15-20)17-32-25(31)23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16,20,23H,3,8-9,14-15,17H2
InChIKeyLENZRAYFOSOAPM-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.07
Rot. Bonds6

About (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate (PubChem CID 20946527) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
PubChem CID20946527
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate
SMILESO=C(OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N3O3S/c30-22-16-21(27-26-29(22)28-24(33-26)20-14-8-3-9-15-20)17-32-25(31)23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16,20,23H,3,8-9,14-15,17H2
InChIKeyLENZRAYFOSOAPM-UHFFFAOYSA-N
XLogP5.07
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate?
The IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate (CID 20946527) is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate.
What is the SMILES notation for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate?
The canonical SMILES for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate is O=C(OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate?
The InChIKey is LENZRAYFOSOAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-22-16-21(27-26-29(22)28-24(33-26)20-14-8-3-9-15-20)17-32-25(31)23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,16,20,23H,3,8-9,14-15,17H2.
What are the key properties of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate?
(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate has a molecular weight of 459.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,2-diphenylacetate is sourced from PubChem (CID 20946527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).