2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C21H23N3O3S — CID 133162555

IUPAC2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1cc(C)cc(C)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C21H23N3O3S/c1-5-18(27-17-11-13(2)10-14(3)12-17)19(25)22-21-24-23-20(28-21)15-6-8-16(26-4)9-7-15/h6-12,18H,5H2,1-4H3,(H,22,24,25)
InChIKeyPGOLYNGTWSNOLT-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.63
Rot. Bonds7

About 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide

2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 133162555) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID133162555
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1cc(C)cc(C)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C21H23N3O3S/c1-5-18(27-17-11-13(2)10-14(3)12-17)19(25)22-21-24-23-20(28-21)15-6-8-16(26-4)9-7-15/h6-12,18H,5H2,1-4H3,(H,22,24,25)
InChIKeyPGOLYNGTWSNOLT-UHFFFAOYSA-N
XLogP4.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100721792
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)butanamide
CID 133235523
(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100543248
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
(2S)-2-(dimethylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 97329088
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338
(2S)-2-(2-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100536622
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622325
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622346
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide
CID 133202666

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 133162555) is 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(Oc1cc(C)cc(C)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PGOLYNGTWSNOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-18(27-17-11-13(2)10-14(3)12-17)19(25)22-21-24-23-20(28-21)15-6-8-16(26-4)9-7-15/h6-12,18H,5H2,1-4H3,(H,22,24,25).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 397.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 133162555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).