N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide

C16H17N3O4S — CID 41085928

IUPACN-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1nnc(C2=COCCO2)o1
InChIInChI=1S/C16H17N3O4S/c20-14(7-4-10-24-12-5-2-1-3-6-12)17-16-19-18-15(23-16)13-11-21-8-9-22-13/h1-3,5-6,11H,4,7-10H2,(H,17,19,20)
InChIKeyYSQQQRDKKNFSHJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.93
Rot. Bonds7

About N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide

N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide (PubChem CID 41085928) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
PubChem CID41085928
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1nnc(C2=COCCO2)o1
InChIInChI=1S/C16H17N3O4S/c20-14(7-4-10-24-12-5-2-1-3-6-12)17-16-19-18-15(23-16)13-11-21-8-9-22-13/h1-3,5-6,11H,4,7-10H2,(H,17,19,20)
InChIKeyYSQQQRDKKNFSHJ-UHFFFAOYSA-N
XLogP2.93
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.93
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

3-(benzenesulfonyl)-N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]propanamide
CID 43947235
N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320710
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43976527
N-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 41085860
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-4-phenylsulfanylbutanamide
CID 16917444
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 16854243
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 5060857
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 43976222
3-(4-fluorophenyl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 7254939
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086523
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43974113
3,5-dichloro-N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3329824

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide (CID 41085928) is N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)Nc1nnc(C2=COCCO2)o1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The InChIKey is YSQQQRDKKNFSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-14(7-4-10-24-12-5-2-1-3-6-12)17-16-19-18-15(23-16)13-11-21-8-9-22-13/h1-3,5-6,11H,4,7-10H2,(H,17,19,20).
What are the key properties of N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide has a molecular weight of 347.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 41085928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).