2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole

C15H15ClN4O2S — CID 47058440

IUPAC2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)o1
InChIInChI=1S/C15H15ClN4O2S/c1-15(2,3)13-19-20-14(22-13)23-8-11-17-18-12(21-11)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3
InChIKeyPAVCMDMZHJLSOX-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.36
Rot. Bonds4

About 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole

2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 47058440) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID47058440
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)o1
InChIInChI=1S/C15H15ClN4O2S/c1-15(2,3)13-19-20-14(22-13)23-8-11-17-18-12(21-11)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3
InChIKeyPAVCMDMZHJLSOX-UHFFFAOYSA-N
XLogP4.36
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-(4-chlorophenyl)-5-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30701901
2-(4-chlorophenyl)-5-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 31759028
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
2-(4-chlorophenyl)-5-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42988332
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 47058440) is 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)o1.
What is the InChIKey of 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PAVCMDMZHJLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-15(2,3)13-19-20-14(22-13)23-8-11-17-18-12(21-11)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 350.83 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47058440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).