N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H22N6O5S — CID 4273623

IUPACN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C22H22N6O5S/c1-15(29)26-10-12-27(13-11-26)17-8-6-16(7-9-17)23-20(30)14-34-22-25-24-21(33-22)18-4-2-3-5-19(18)28(31)32/h2-9H,10-14H2,1H3,(H,23,30)
InChIKeyUIOFBIMAIZJAQR-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.04
Rot. Bonds7

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4273623) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4273623
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C22H22N6O5S/c1-15(29)26-10-12-27(13-11-26)17-8-6-16(7-9-17)23-20(30)14-34-22-25-24-21(33-22)18-4-2-3-5-19(18)28(31)32/h2-9H,10-14H2,1H3,(H,23,30)
InChIKeyUIOFBIMAIZJAQR-UHFFFAOYSA-N
XLogP3.04
TPSA134.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5125719
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4002129
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4538146
N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4645196
N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5030553
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4587992
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5099393
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3909535
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3941295
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3550150
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 5217199
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4273623) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UIOFBIMAIZJAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-15(29)26-10-12-27(13-11-26)17-8-6-16(7-9-17)23-20(30)14-34-22-25-24-21(33-22)18-4-2-3-5-19(18)28(31)32/h2-9H,10-14H2,1H3,(H,23,30).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 482.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4273623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).