1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C23H26N2O4S — CID 42981632

IUPAC1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1cc(OC)cc(-c2nnc(SC(C)C(=O)c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C23H26N2O4S/c1-14(20(26)15-7-9-17(10-8-15)23(2,3)4)30-22-25-24-21(29-22)16-11-18(27-5)13-19(12-16)28-6/h7-14H,1-6H3
InChIKeyDWQIPNNCSWGODO-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.41
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 42981632) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID42981632
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1cc(OC)cc(-c2nnc(SC(C)C(=O)c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C23H26N2O4S/c1-14(20(26)15-7-9-17(10-8-15)23(2,3)4)30-22-25-24-21(29-22)16-11-18(27-5)13-19(12-16)28-6/h7-14H,1-6H3
InChIKeyDWQIPNNCSWGODO-UHFFFAOYSA-N
XLogP5.41
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 42981632) is 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1cc(OC)cc(-c2nnc(SC(C)C(=O)c3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is DWQIPNNCSWGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-14(20(26)15-7-9-17(10-8-15)23(2,3)4)30-22-25-24-21(29-22)16-11-18(27-5)13-19(12-16)28-6/h7-14H,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 426.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 42981632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).