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

C23H26N2O2S — CID 7562536

IUPAC(2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C23H26N2O2S/c1-14-11-15(2)13-18(12-14)21-24-25-22(27-21)28-16(3)20(26)17-7-9-19(10-8-17)23(4,5)6/h7-13,16H,1-6H3/t16-/m1/s1
InChIKeyINODBWCSFTYTRN-MRXNPFEDSA-N
MW394.54 g/mol
LogP6.01
Rot. Bonds5

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

(2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7562536) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7562536
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C23H26N2O2S/c1-14-11-15(2)13-18(12-14)21-24-25-22(27-21)28-16(3)20(26)17-7-9-19(10-8-17)23(4,5)6/h7-13,16H,1-6H3/t16-/m1/s1
InChIKeyINODBWCSFTYTRN-MRXNPFEDSA-N
XLogP6.01
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42981632
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7562753
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 4825081
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7816494
(2R)-N-(4-acetylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7801702
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7562774
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
(2R)-N-(3-acetylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7801706

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7562536) is (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is Cc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)c3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is INODBWCSFTYTRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-14-11-15(2)13-18(12-14)21-24-25-22(27-21)28-16(3)20(26)17-7-9-19(10-8-17)23(4,5)6/h7-13,16H,1-6H3/t16-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 394.54 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7562536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).