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

C20H20FN3O4S — CID 41271839

IUPACN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)CCCSc3ccc(F)cc3)o2)c(OC)c1
InChIInChI=1S/C20H20FN3O4S/c1-26-14-7-10-16(17(12-14)27-2)19-23-24-20(28-19)22-18(25)4-3-11-29-15-8-5-13(21)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,24,25)
InChIKeyHKLXFVWLCBDPNO-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.40
Rot. Bonds9

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

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41271839) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41271839
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)CCCSc3ccc(F)cc3)o2)c(OC)c1
InChIInChI=1S/C20H20FN3O4S/c1-26-14-7-10-16(17(12-14)27-2)19-23-24-20(28-19)22-18(25)4-3-11-29-15-8-5-13(21)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,24,25)
InChIKeyHKLXFVWLCBDPNO-UHFFFAOYSA-N
XLogP4.40
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 16854243
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-(4-fluorophenyl)sulfanylbutanamide
CID 41272121
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 18585641
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273919
N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 43973027
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate
CID 16949205
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271705
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16854218
N-(2,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661301
4-butoxy-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4168904

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 41271839) is N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is COc1ccc(-c2nnc(NC(=O)CCCSc3ccc(F)cc3)o2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is HKLXFVWLCBDPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-26-14-7-10-16(17(12-14)27-2)19-23-24-20(28-19)22-18(25)4-3-11-29-15-8-5-13(21)6-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 417.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41271839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).