(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

C21H22FN3O2S — CID 7805609

IUPAC(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc1C
InChIInChI=1S/C21H22FN3O2S/c1-12-5-6-17(11-13(12)2)20-24-25-21(27-20)28-15(4)19(26)23-14(3)16-7-9-18(22)10-8-16/h5-11,14-15H,1-4H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyAFEYEHDYJHPQLQ-GJZGRUSLSA-N
MW399.49 g/mol
LogP4.85
Rot. Bonds6

About (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 7805609) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID7805609
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc1C
InChIInChI=1S/C21H22FN3O2S/c1-12-5-6-17(11-13(12)2)20-24-25-21(27-20)28-15(4)19(26)23-14(3)16-7-9-18(22)10-8-16/h5-11,14-15H,1-4H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyAFEYEHDYJHPQLQ-GJZGRUSLSA-N
XLogP4.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7801797
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826592
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7661265
(2R)-N-(2,5-difluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8851474
(2S)-N-(2-chloro-4-fluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7794608
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112787259
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8851409
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7374190
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7412469
N-[1-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78765310
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457960
(2R)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7794696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 7805609) is (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is Cc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc1C.
What is the InChIKey of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is AFEYEHDYJHPQLQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-12-5-6-17(11-13(12)2)20-24-25-21(27-20)28-15(4)19(26)23-14(3)16-7-9-18(22)10-8-16/h5-11,14-15H,1-4H3,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 399.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 7805609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).