4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

C20H20ClN3O3S — CID 16917950

IUPAC4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCCSc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-8-4-14(5-9-16)13-19-23-24-20(27-19)22-18(25)3-2-12-28-17-10-6-15(21)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,22,24,25)
InChIKeyUZQLTTACXAZIKT-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.83
Rot. Bonds9

About 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 16917950) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
PubChem CID16917950
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCCSc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-8-4-14(5-9-16)13-19-23-24-20(27-19)22-18(25)3-2-12-28-17-10-6-15(21)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,22,24,25)
InChIKeyUZQLTTACXAZIKT-UHFFFAOYSA-N
XLogP4.83
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974124
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43975482
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974667
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43974396
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974931
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 43975494
3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974366
4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43973570
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43974113
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-4-phenylsulfanylbutanamide
CID 16917444
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086523
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (CID 16917950) is 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is COc1ccc(Cc2nnc(NC(=O)CCCSc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
The InChIKey is UZQLTTACXAZIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-16-8-4-14(5-9-16)13-19-23-24-20(27-19)22-18(25)3-2-12-28-17-10-6-15(21)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,22,24,25).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 417.92 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 16917950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).