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

C20H21N3O4S — CID 41086523

IUPACN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-25-15-7-5-14(6-8-15)19-22-23-20(27-19)21-18(24)4-3-13-28-17-11-9-16(26-2)10-12-17/h5-12H,3-4,13H2,1-2H3,(H,21,23,24)
InChIKeyDDCXWZNIOOYDRK-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.26
Rot. Bonds9

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

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41086523) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41086523
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-25-15-7-5-14(6-8-15)19-22-23-20(27-19)21-18(24)4-3-13-28-17-11-9-16(26-2)10-12-17/h5-12H,3-4,13H2,1-2H3,(H,21,23,24)
InChIKeyDDCXWZNIOOYDRK-UHFFFAOYSA-N
XLogP4.26
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.26
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-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271705
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271839
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 16854243
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41272121
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylbutanamide
CID 13185367
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 16917950
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methylphenyl)sulfonylbutanamide
CID 16823725
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521216
1-amino-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521325
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 7544170
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43976527
3-(4-chlorophenyl)sulfanyl-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 41028302

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41086523) is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide is COc1ccc(SCCCC(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is DDCXWZNIOOYDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-25-15-7-5-14(6-8-15)19-22-23-20(27-19)21-18(24)4-3-13-28-17-11-9-16(26-2)10-12-17/h5-12H,3-4,13H2,1-2H3,(H,21,23,24).
What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide?
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 399.47 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).