2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole

C20H18N4O2S — CID 7629590

IUPAC2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)o2)cc1C
InChIInChI=1S/C20H18N4O2S/c1-12-9-10-16(11-13(12)2)19-23-24-20(26-19)27-14(3)17-21-22-18(25-17)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m1/s1
InChIKeyUNLVDQPBGDFUMI-CQSZACIVSA-N
MW378.46 g/mol
LogP5.26
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole

2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole (PubChem CID 7629590) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
PubChem CID7629590
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)o2)cc1C
InChIInChI=1S/C20H18N4O2S/c1-12-9-10-16(11-13(12)2)19-23-24-20(26-19)27-14(3)17-21-22-18(25-17)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m1/s1
InChIKeyUNLVDQPBGDFUMI-CQSZACIVSA-N
XLogP5.26
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166
2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55390132
2-phenyl-5-[1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 24633519
6-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 146125853
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7412473
2-phenyl-5-[1-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78807371
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
4-[3-[5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 40919693

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole (CID 7629590) is 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole is Cc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccccc4)o3)o2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
The InChIKey is UNLVDQPBGDFUMI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-9-10-16(11-13(12)2)19-23-24-20(26-19)27-14(3)17-21-22-18(25-17)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m1/s1.
What are the key properties of 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole?
2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole has a molecular weight of 378.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 7629590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).