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

C22H25N3O3S — CID 4016816

IUPAC2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
SMILESCOc1cccc(Cc2nsc(Oc3ccc(CC(=O)NCC(C)C)cc3)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-15(2)14-23-21(26)13-16-7-9-18(10-8-16)28-22-24-20(25-29-22)12-17-5-4-6-19(11-17)27-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)
InChIKeyULINHTYIQDETPD-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.24
Rot. Bonds9

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

2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide (PubChem CID 4016816) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
PubChem CID4016816
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide
SMILESCOc1cccc(Cc2nsc(Oc3ccc(CC(=O)NCC(C)C)cc3)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-15(2)14-23-21(26)13-16-7-9-18(10-8-16)28-22-24-20(25-29-22)12-17-5-4-6-19(11-17)27-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)
InChIKeyULINHTYIQDETPD-UHFFFAOYSA-N
XLogP4.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide
CID 4221297
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-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-(2-methylpropyl)benzamide
CID 5205456
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(1-phenylethyl)acetamide
CID 3509663
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
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605
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-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 5024625

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide (CID 4016816) is 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide is COc1cccc(Cc2nsc(Oc3ccc(CC(=O)NCC(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-(2-methylpropyl)acetamide?
The InChIKey is ULINHTYIQDETPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)14-23-21(26)13-16-7-9-18(10-8-16)28-22-24-20(25-29-22)12-17-5-4-6-19(11-17)27-3/h4-11,15H,12-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide?
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(2-methylpropyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 4.24, 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 4016816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).