(5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C21H23N3OS — CID 7125592

IUPAC(5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESO=C1C[C@H](c2ccccc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21
InChIInChI=1S/C21H23N3OS/c25-18-9-17(16-4-2-1-3-5-16)26-20-22-19(23-24(18)20)21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,13-15,17H,6-12H2/t13?,14?,15?,17-,21?/m1/s1
InChIKeyPZRHIUARXXCWMU-BFKIHDCISA-N
MW365.50 g/mol
LogP4.62
Rot. Bonds2

About (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

(5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 7125592) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name(5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID7125592
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESO=C1C[C@H](c2ccccc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21
InChIInChI=1S/C21H23N3OS/c25-18-9-17(16-4-2-1-3-5-16)26-20-22-19(23-24(18)20)21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,13-15,17H,6-12H2/t13?,14?,15?,17-,21?/m1/s1
InChIKeyPZRHIUARXXCWMU-BFKIHDCISA-N
XLogP4.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 7125592) is (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is O=C1C[C@H](c2ccccc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21.
What is the InChIKey of (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is PZRHIUARXXCWMU-BFKIHDCISA-N. The full InChI is InChI=1S/C21H23N3OS/c25-18-9-17(16-4-2-1-3-5-16)26-20-22-19(23-24(18)20)21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,13-15,17H,6-12H2/t13?,14?,15?,17-,21?/m1/s1.
What are the key properties of (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
(5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 365.50 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(1-adamantyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 7125592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).