1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone

C24H26N4O4S — CID 4004500

IUPAC1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)N4CCN(C(C)=O)CC4)ccc3C)n2)c1
InChIInChI=1S/C24H26N4O4S/c1-16-7-8-19(23(30)28-11-9-27(10-12-28)17(2)29)15-21(16)32-24-25-22(26-33-24)14-18-5-4-6-20(13-18)31-3/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyYASFKIUQPYHKRL-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone

1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 4004500) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
PubChem CID4004500
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)N4CCN(C(C)=O)CC4)ccc3C)n2)c1
InChIInChI=1S/C24H26N4O4S/c1-16-7-8-19(23(30)28-11-9-27(10-12-28)17(2)29)15-21(16)32-24-25-22(26-33-24)14-18-5-4-6-20(13-18)31-3/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyYASFKIUQPYHKRL-UHFFFAOYSA-N
XLogP3.54
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
1-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperidine-4-carboxamide
CID 3542410
(2,6-dimethylmorpholin-4-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]methanone
CID 5153170
[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-piperidin-1-ylmethanone
CID 3361788
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 4541289
ethyl 1-[3-methoxy-4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperidine-4-carboxylate
CID 4006600
(4-ethylpiperazin-1-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3956940
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3925927
1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 42778278
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide
CID 5205456
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone (CID 4004500) is 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone is COc1cccc(Cc2nsc(Oc3cc(C(=O)N4CCN(C(C)=O)CC4)ccc3C)n2)c1.
What is the InChIKey of 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone?
The InChIKey is YASFKIUQPYHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-16-7-8-19(23(30)28-11-9-27(10-12-28)17(2)29)15-21(16)32-24-25-22(26-33-24)14-18-5-4-6-20(13-18)31-3/h4-8,13,15H,9-12,14H2,1-3H3.
What are the key properties of 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone has a molecular weight of 466.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4004500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).