N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide

C20H29N5O2S — CID 46923417

IUPACN-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(Cc2nc(-c3ccc(SC)cc3)no2)CC1
InChIInChI=1S/C20H29N5O2S/c1-3-4-9-21-18(26)14-24-10-12-25(13-11-24)15-19-22-20(23-27-19)16-5-7-17(28-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,21,26)
InChIKeyRFIXIJZGYKPIKV-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.49
Rot. Bonds9

About N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 46923417) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
PubChem CID46923417
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(Cc2nc(-c3ccc(SC)cc3)no2)CC1
InChIInChI=1S/C20H29N5O2S/c1-3-4-9-21-18(26)14-24-10-12-25(13-11-24)15-19-22-20(23-27-19)16-5-7-17(28-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,21,26)
InChIKeyRFIXIJZGYKPIKV-UHFFFAOYSA-N
XLogP2.49
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.49
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-butyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 46508857
N-(4-methylphenyl)-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 46923419
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentylpiperidine-4-carboxamide
CID 38152040
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
N-(4-fluorophenyl)-2-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 45281436
2-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 45281557
2-[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46514195
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 31001493
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
N-butyl-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18150912

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide (CID 46923417) is N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(Cc2nc(-c3ccc(SC)cc3)no2)CC1.
What is the InChIKey of N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is RFIXIJZGYKPIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-3-4-9-21-18(26)14-24-10-12-25(13-11-24)15-19-22-20(23-27-19)16-5-7-17(28-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,21,26).
What are the key properties of N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46923417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).