[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C27H31N3O2S — CID 3624111

IUPAC[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc(Cc2nsc(Oc3ccc(C(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)n2)cc1
InChIInChI=1S/C27H31N3O2S/c1-18-5-7-19(8-6-18)13-23-28-25(33-29-23)32-22-11-9-20(10-12-22)24(31)30-17-27(4)15-21(30)14-26(2,3)16-27/h5-12,21H,13-17H2,1-4H3
InChIKeyNUKBCUUENZZUOR-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.27
Rot. Bonds5

About [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3624111) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3624111
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1ccc(Cc2nsc(Oc3ccc(C(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)n2)cc1
InChIInChI=1S/C27H31N3O2S/c1-18-5-7-19(8-6-18)13-23-28-25(33-29-23)32-22-11-9-20(10-12-22)24(31)30-17-27(4)15-21(30)14-26(2,3)16-27/h5-12,21H,13-17H2,1-4H3
InChIKeyNUKBCUUENZZUOR-UHFFFAOYSA-N
XLogP6.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Related Compounds

2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5224962
4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
CID 24963336
N-benzhydryl-4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4986120
[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
CID 71010353
N-[(2R)-3-methylbutan-2-yl]-2-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 7238447
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 51669774
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42775776

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3624111) is [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1ccc(Cc2nsc(Oc3ccc(C(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)n2)cc1.
What is the InChIKey of [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is NUKBCUUENZZUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18-5-7-19(8-6-18)13-23-28-25(33-29-23)32-22-11-9-20(10-12-22)24(31)30-17-27(4)15-21(30)14-26(2,3)16-27/h5-12,21H,13-17H2,1-4H3.
What are the key properties of [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 461.63 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3624111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).