[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

C23H25N3O3S — CID 7288289

IUPAC[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1Oc1nc(Cc2ccccc2)ns1
InChIInChI=1S/C23H25N3O3S/c1-15-9-10-19(22(27)26-13-16(2)28-17(3)14-26)12-20(15)29-23-24-21(25-30-23)11-18-7-5-4-6-8-18/h4-10,12,16-17H,11,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyWMDBKECSVWJYHG-IRXDYDNUSA-N
MW423.54 g/mol
LogP4.48
Rot. Bonds5

About [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 7288289) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID7288289
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1Oc1nc(Cc2ccccc2)ns1
InChIInChI=1S/C23H25N3O3S/c1-15-9-10-19(22(27)26-13-16(2)28-17(3)14-26)12-20(15)29-23-24-21(25-30-23)11-18-7-5-4-6-8-18/h4-10,12,16-17H,11,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyWMDBKECSVWJYHG-IRXDYDNUSA-N
XLogP4.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]methanone
CID 5153170
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42775928
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 42665067
1-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperidine-4-carboxamide
CID 3542410
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3610985
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4035009
(4-benzylpiperazin-1-yl)-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3922737
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide
CID 3264990
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3527797
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 4541289

Frequently Asked Questions

What is the IUPAC name of [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 7288289) is [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1Oc1nc(Cc2ccccc2)ns1.
What is the InChIKey of [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is WMDBKECSVWJYHG-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-9-10-19(22(27)26-13-16(2)28-17(3)14-26)12-20(15)29-23-24-21(25-30-23)11-18-7-5-4-6-8-18/h4-10,12,16-17H,11,13-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 423.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylphenyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 7288289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).