2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H25N3OS — CID 81115291

IUPAC2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(C)(C)c1nsc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C15H25N3OS/c1-14(2,3)12-16-13(20-17-12)18-9-8-15(19)7-5-4-6-11(15)10-18/h11,19H,4-10H2,1-3H3
InChIKeyHHBIELGEWQCMRW-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.97
Rot. Bonds1

About 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115291) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115291
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(C)(C)c1nsc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C15H25N3OS/c1-14(2,3)12-16-13(20-17-12)18-9-8-15(19)7-5-4-6-11(15)10-18/h11,19H,4-10H2,1-3H3
InChIKeyHHBIELGEWQCMRW-UHFFFAOYSA-N
XLogP2.97
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115291) is 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC(C)(C)c1nsc(N2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is HHBIELGEWQCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-14(2,3)12-16-13(20-17-12)18-9-8-15(19)7-5-4-6-11(15)10-18/h11,19H,4-10H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 295.45 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).