N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide

C20H20FN3O2S — CID 41272121

IUPACN-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCc1ccc(-c2nnc(NC(=O)CCCSc3ccc(F)cc3)o2)cc1C
InChIInChI=1S/C20H20FN3O2S/c1-13-5-6-15(12-14(13)2)19-23-24-20(26-19)22-18(25)4-3-11-27-17-9-7-16(21)8-10-17/h5-10,12H,3-4,11H2,1-2H3,(H,22,24,25)
InChIKeyDEWIRTLIZIXCOW-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.00
Rot. Bonds7

About N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide

N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41272121) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41272121
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC NameN-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCc1ccc(-c2nnc(NC(=O)CCCSc3ccc(F)cc3)o2)cc1C
InChIInChI=1S/C20H20FN3O2S/c1-13-5-6-15(12-14(13)2)19-23-24-20(26-19)22-18(25)4-3-11-27-17-9-7-16(21)8-10-17/h5-10,12H,3-4,11H2,1-2H3,(H,22,24,25)
InChIKeyDEWIRTLIZIXCOW-UHFFFAOYSA-N
XLogP5.00
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 41375407
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271705
3-(4-fluorophenyl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 7254939
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271839
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086523
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-fluorobenzamide
CID 7655505
N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 43973027
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43976527
N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43971912
3-(benzenesulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 7655586
2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7805682
3-(4-chlorophenyl)sulfanyl-N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 43976508

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 41272121) is N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is Cc1ccc(-c2nnc(NC(=O)CCCSc3ccc(F)cc3)o2)cc1C.
What is the InChIKey of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is DEWIRTLIZIXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-13-5-6-15(12-14(13)2)19-23-24-20(26-19)22-18(25)4-3-11-27-17-9-7-16(21)8-10-17/h5-10,12H,3-4,11H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 385.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41272121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).