2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole

C22H21N3O4S2 — CID 38843875

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)cc1OC
InChIInChI=1S/C22H21N3O4S2/c1-14-4-7-17(8-5-14)28-11-20-24-25-22(29-20)31-13-16-12-30-21(23-16)15-6-9-18(26-2)19(10-15)27-3/h4-10,12H,11,13H2,1-3H3
InChIKeyGSWYHUBTZJAGEC-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.39
Rot. Bonds9

About 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 38843875) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID38843875
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)cc1OC
InChIInChI=1S/C22H21N3O4S2/c1-14-4-7-17(8-5-14)28-11-20-24-25-22(29-20)31-13-16-12-30-21(23-16)15-6-9-18(26-2)19(10-15)27-3/h4-10,12H,11,13H2,1-3H3
InChIKeyGSWYHUBTZJAGEC-UHFFFAOYSA-N
XLogP5.39
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55604444
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
CID 7468441
2-(3,4-dimethoxyphenyl)-4-[(5-methyl-2-pyridinyl)oxymethyl]-1,3-thiazole
CID 75464211
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 647586
2-[4-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112775838
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47774160

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 38843875) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole is COc1ccc(-c2nc(CSc3nnc(COc4ccc(C)cc4)o3)cs2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is GSWYHUBTZJAGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-14-4-7-17(8-5-14)28-11-20-24-25-22(29-20)31-13-16-12-30-21(23-16)15-6-9-18(26-2)19(10-15)27-3/h4-10,12H,11,13H2,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 455.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 38843875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).