3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide

C22H25N3O3S — CID 5205456

IUPAC3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)NCC(C)C)ccc3C)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-14(2)13-23-21(26)17-9-8-15(3)19(12-17)28-22-24-20(25-29-22)11-16-6-5-7-18(10-16)27-4/h5-10,12,14H,11,13H2,1-4H3,(H,23,26)
InChIKeyPTWFDZBQQHGQEF-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.62
Rot. Bonds8

About 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide

3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 5205456) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide
PubChem CID5205456
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)NCC(C)C)ccc3C)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-14(2)13-23-21(26)17-9-8-15(3)19(12-17)28-22-24-20(25-29-22)11-16-6-5-7-18(10-16)27-4/h5-10,12,14H,11,13H2,1-4H3,(H,23,26)
InChIKeyPTWFDZBQQHGQEF-UHFFFAOYSA-N
XLogP4.62
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605
N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide
CID 5192697
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
CID 4016816
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618
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]-N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 42665067
4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3924257
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854
(2,6-dimethylmorpholin-4-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]methanone
CID 5153170
1-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperidine-4-carboxamide
CID 3542410
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(pyridin-4-ylmethyl)benzamide
CID 3903388
N-benzhydryl-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 3259414

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide (CID 5205456) is 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide is COc1cccc(Cc2nsc(Oc3cc(C(=O)NCC(C)C)ccc3C)n2)c1.
What is the InChIKey of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is PTWFDZBQQHGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(2)13-23-21(26)17-9-8-15(3)19(12-17)28-22-24-20(25-29-22)11-16-6-5-7-18(10-16)27-4/h5-10,12,14H,11,13H2,1-4H3,(H,23,26).
What are the key properties of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide?
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 411.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).