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

C23H27N3O3S — CID 7218605

IUPAC3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)N[C@@H](C)C(C)C)ccc3C)n2)c1
InChIInChI=1S/C23H27N3O3S/c1-14(2)16(4)24-22(27)18-10-9-15(3)20(13-18)29-23-25-21(26-30-23)12-17-7-6-8-19(11-17)28-5/h6-11,13-14,16H,12H2,1-5H3,(H,24,27)/t16-/m0/s1
InChIKeyGPFUQSXTZKRRRG-INIZCTEOSA-N
MW425.55 g/mol
LogP5.01
Rot. Bonds8

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

3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 7218605) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID7218605
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCOc1cccc(Cc2nsc(Oc3cc(C(=O)N[C@@H](C)C(C)C)ccc3C)n2)c1
InChIInChI=1S/C23H27N3O3S/c1-14(2)16(4)24-22(27)18-10-9-15(3)20(13-18)29-23-25-21(26-30-23)12-17-7-6-8-19(11-17)28-5/h6-11,13-14,16H,12H2,1-5H3,(H,24,27)/t16-/m0/s1
InChIKeyGPFUQSXTZKRRRG-INIZCTEOSA-N
XLogP5.01
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.01
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-(2-methylpropyl)benzamide
CID 5205456
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-(3-methylbutan-2-yl)acetamide
CID 4221297
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854
1-[4-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzoyl]piperazin-1-yl]ethanone
CID 4004500
N-benzhydryl-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 3259414
(2,6-dimethylmorpholin-4-yl)-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]methanone
CID 5153170
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618
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]-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
4-methyl-N-(4-methylphenyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5179686

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 7218605) is 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide is COc1cccc(Cc2nsc(Oc3cc(C(=O)N[C@@H](C)C(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-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is GPFUQSXTZKRRRG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14(2)16(4)24-22(27)18-10-9-15(3)20(13-18)29-23-25-21(26-30-23)12-17-7-6-8-19(11-17)28-5/h6-11,13-14,16H,12H2,1-5H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 5.01, 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-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 7218605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).