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

C23H27N3O3S — CID 4221297

IUPAC2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCOc1cccc(Cc2nsc(Oc3ccc(CC(=O)NC(C)C(C)C)cc3)n2)c1
InChIInChI=1S/C23H27N3O3S/c1-15(2)16(3)24-22(27)14-17-8-10-19(11-9-17)29-23-25-21(26-30-23)13-18-6-5-7-20(12-18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)
InChIKeyFBUGALQGOYVKME-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.63
Rot. Bonds9

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

2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 4221297) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID4221297
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide
SMILESCOc1cccc(Cc2nsc(Oc3ccc(CC(=O)NC(C)C(C)C)cc3)n2)c1
InChIInChI=1S/C23H27N3O3S/c1-15(2)16(3)24-22(27)14-17-8-10-19(11-9-17)29-23-25-21(26-30-23)13-18-6-5-7-20(12-18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,27)
InChIKeyFBUGALQGOYVKME-UHFFFAOYSA-N
XLogP4.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5116608
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
CID 4016816
N-[(2R)-3-methylbutan-2-yl]-2-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 7238447
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-phenylethyl)acetamide
CID 4028093
N-[(4-fluorophenyl)methyl]-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5099058
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(1-phenylethyl)acetamide
CID 3509663
2-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799670
N-benzhydryl-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 3259414
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618
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]-N-(pyridin-4-ylmethyl)benzamide
CID 3903388

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide (CID 4221297) is 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide is COc1cccc(Cc2nsc(Oc3ccc(CC(=O)NC(C)C(C)C)cc3)n2)c1.
What is the InChIKey of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is FBUGALQGOYVKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(2)16(3)24-22(27)14-17-8-10-19(11-9-17)29-23-25-21(26-30-23)13-18-6-5-7-20(12-18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,27).
What are the key properties of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide?
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 425.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 4221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).