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

C22H25N5O3S — CID 3920663

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnc(COc4ccccc4)o3)cc2)CC1
InChIInChI=1S/C22H25N5O3S/c1-26-11-13-27(14-12-26)18-9-7-17(8-10-18)23-20(28)16-31-22-25-24-21(30-22)15-29-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeySOABTOHEEAGFJC-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.13
Rot. Bonds8

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3920663) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID3920663
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3nnc(COc4ccccc4)o3)cc2)CC1
InChIInChI=1S/C22H25N5O3S/c1-26-11-13-27(14-12-26)18-9-7-17(8-10-18)23-20(28)16-31-22-25-24-21(30-22)15-29-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeySOABTOHEEAGFJC-UHFFFAOYSA-N
XLogP3.13
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4543810
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(phenoxymethyl)phenyl]acetamide
CID 1175831
4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1286639
N-(3-bromo-4-chlorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013956
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 21215048
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3366608
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4310456
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
N-(4-phenylmethoxyphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786740
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3920663) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CN1CCN(c2ccc(NC(=O)CSc3nnc(COc4ccccc4)o3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SOABTOHEEAGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-26-11-13-27(14-12-26)18-9-7-17(8-10-18)23-20(28)16-31-22-25-24-21(30-22)15-29-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,28).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3920663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).