2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

C23H19ClN2OS — CID 7412473

IUPAC2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(S[C@@H](c3ccccc3)c3ccc(Cl)cc3)o2)cc1C
InChIInChI=1S/C23H19ClN2OS/c1-15-8-9-19(14-16(15)2)22-25-26-23(27-22)28-21(17-6-4-3-5-7-17)18-10-12-20(24)13-11-18/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyGUXJBUCIPDWYLB-NRFANRHFSA-N
MW406.94 g/mol
LogP6.89
Rot. Bonds5

About 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 7412473) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID7412473
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(S[C@@H](c3ccccc3)c3ccc(Cl)cc3)o2)cc1C
InChIInChI=1S/C23H19ClN2OS/c1-15-8-9-19(14-16(15)2)22-25-26-23(27-22)28-21(17-6-4-3-5-7-17)18-10-12-20(24)13-11-18/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyGUXJBUCIPDWYLB-NRFANRHFSA-N
XLogP6.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-diphenylethanone
CID 7794338
2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629590
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 16605178
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7805686
2-[bis(4-fluorophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 52527187
2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
(2S)-N-(2-chlorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8851367
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457960
2-(4-chloro-2-nitrophenyl)sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 9335813
(2R)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7794696
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 40815399
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7805689

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (CID 7412473) is 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(S[C@@H](c3ccccc3)c3ccc(Cl)cc3)o2)cc1C.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is GUXJBUCIPDWYLB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-15-8-9-19(14-16(15)2)22-25-26-23(27-22)28-21(17-6-4-3-5-7-17)18-10-12-20(24)13-11-18/h3-14,21H,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 406.94 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7412473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).