2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C21H20N4OS3 — CID 33331375

IUPAC2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccc(CSc2nnc(SCc3nnc(-c4ccccc4)o3)s2)cc1
InChIInChI=1S/C21H20N4OS3/c1-14(2)16-10-8-15(9-11-16)12-27-20-24-25-21(29-20)28-13-18-22-23-19(26-18)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3
InChIKeyVWPMLGPRUKAUPY-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.30
Rot. Bonds8

About 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 33331375) has the molecular formula C21H20N4OS3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID33331375
Molecular FormulaC21H20N4OS3
Molecular Weight440.62 g/mol
Exact Mass440.08
IUPAC Name2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)c1ccc(CSc2nnc(SCc3nnc(-c4ccccc4)o3)s2)cc1
InChIInChI=1S/C21H20N4OS3/c1-14(2)16-10-8-15(9-11-16)12-27-20-24-25-21(29-20)28-13-18-22-23-19(26-18)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3
InChIKeyVWPMLGPRUKAUPY-UHFFFAOYSA-N
XLogP6.30
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 46602188
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-phenyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2106171
N-(2-methylphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2096425
(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7847700
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 37145941
N-benzyl-5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 47093988
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
ethane;2-(methylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 178170665
3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 112785398
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35064681
N-methyl-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62138841

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 33331375) is 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is CC(C)c1ccc(CSc2nnc(SCc3nnc(-c4ccccc4)o3)s2)cc1.
What is the InChIKey of 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is VWPMLGPRUKAUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS3/c1-14(2)16-10-8-15(9-11-16)12-27-20-24-25-21(29-20)28-13-18-22-23-19(26-18)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 440.62 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 33331375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).