2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C18H22ClN3OS — CID 133494770

IUPAC2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1nnc(Cc3ccc(Cl)cc3)s1)CC2
InChIInChI=1S/C18H22ClN3OS/c19-15-6-4-13(5-7-15)11-16-20-21-17(24-16)22-10-9-18(23)8-2-1-3-14(18)12-22/h4-7,14,23H,1-3,8-12H2
InChIKeyYAQDVRSDRYGFPH-UHFFFAOYSA-N
MW363.91 g/mol
LogP3.91
Rot. Bonds3

About 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 133494770) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID133494770
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(c1nnc(Cc3ccc(Cl)cc3)s1)CC2
InChIInChI=1S/C18H22ClN3OS/c19-15-6-4-13(5-7-15)11-16-20-21-17(24-16)22-10-9-18(23)8-2-1-3-14(18)12-22/h4-7,14,23H,1-3,8-12H2
InChIKeyYAQDVRSDRYGFPH-UHFFFAOYSA-N
XLogP3.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

4-(2-Chlorophenyl)-1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-ol
CID 133526598
4-(2-Chlorophenyl)-1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-ol
CID 133538460
1-[[[5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
CID 133493664
2-[(4-Chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 133494277
2-[(4-Chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 133494335
6-[5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 133494888
1-[1-[5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-3-yl]ethanol
CID 133495025
2-[(4-Chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133495154
[1-[5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperidin-3-yl]methanol
CID 133495157
1-[[[5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-methylamino]methyl]cyclopentan-1-ol
CID 133495163
1-[4-[5-[(4-Chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 133507658
2-[(4-Chlorophenyl)methyl]-5-[4-(oxan-4-yloxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 133507910

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 133494770) is 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(c1nnc(Cc3ccc(Cl)cc3)s1)CC2.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is YAQDVRSDRYGFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c19-15-6-4-13(5-7-15)11-16-20-21-17(24-16)22-10-9-18(23)8-2-1-3-14(18)12-22/h4-7,14,23H,1-3,8-12H2.
What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 363.91 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 133494770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).