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

C23H27N3O2S — CID 2937079

IUPAC2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCCOc1ccc(C2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-28-18-5-3-17(4-6-18)19-10-20(27)26-22(29-19)24-21(25-26)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,19H,2,7-13H2,1H3
InChIKeyUCYWTFVWTICKQA-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.02
Rot. Bonds4

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

2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 2937079) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID2937079
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCCOc1ccc(C2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-28-18-5-3-17(4-6-18)19-10-20(27)26-22(29-19)24-21(25-26)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,19H,2,7-13H2,1H3
InChIKeyUCYWTFVWTICKQA-UHFFFAOYSA-N
XLogP5.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 2937079) is 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is CCOc1ccc(C2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1.
What is the InChIKey of 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is UCYWTFVWTICKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-28-18-5-3-17(4-6-18)19-10-20(27)26-22(29-19)24-21(25-26)23-11-14-7-15(12-23)9-16(8-14)13-23/h3-6,14-16,19H,2,7-13H2,1H3.
What are the key properties of 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 409.56 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 2937079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).