1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C17H22N3OS+ — CID 7536826

IUPAC1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESO=c1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2sccn12
InChIInChI=1S/C17H21N3OS/c21-15-6-14(19-16-20(15)1-2-22-16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,18H,3-5,7-10H2/p+1
InChIKeyZJSNXPGYHSUYIL-UHFFFAOYSA-O
MW316.45 g/mol
LogP1.79
Rot. Bonds3

About 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 7536826) has the molecular formula C17H22N3OS+ and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID7536826
Molecular FormulaC17H22N3OS+
Molecular Weight316.45 g/mol
Exact Mass316.15
IUPAC Name1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESO=c1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2sccn12
InChIInChI=1S/C17H21N3OS/c21-15-6-14(19-16-20(15)1-2-22-16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,18H,3-5,7-10H2/p+1
InChIKeyZJSNXPGYHSUYIL-UHFFFAOYSA-O
XLogP1.79
TPSA50.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 7536826) is 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is O=c1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2sccn12.
What is the InChIKey of 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is ZJSNXPGYHSUYIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3OS/c21-15-6-14(19-16-20(15)1-2-22-16)10-18-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,18H,3-5,7-10H2/p+1.
What are the key properties of 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 316.45 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 7536826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).