2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide

C21H21N5O3S — CID 3967395

IUPAC2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
SMILESC#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccco4)o3)cc2)CC1
InChIInChI=1S/C21H21N5O3S/c1-2-9-25-10-12-26(13-11-25)17-7-5-16(6-8-17)22-19(27)15-30-21-24-23-20(29-21)18-4-3-14-28-18/h1,3-8,14H,9-13,15H2,(H,22,27)
InChIKeyAWRNUWMWZDEMDM-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.82
Rot. Bonds7

About 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide

2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3967395) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
PubChem CID3967395
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
SMILESC#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccco4)o3)cc2)CC1
InChIInChI=1S/C21H21N5O3S/c1-2-9-25-10-12-26(13-11-25)17-7-5-16(6-8-17)22-19(27)15-30-21-24-23-20(29-21)18-4-3-14-28-18/h1,3-8,14H,9-13,15H2,(H,22,27)
InChIKeyAWRNUWMWZDEMDM-UHFFFAOYSA-N
XLogP2.82
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 4018062
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 4314408
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 829031
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7835317
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4234258
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
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 5217199
(2R)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7953978
(2S)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7953977
N-(2-cyanophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2972145
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
CID 5038526

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide (CID 3967395) is 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is C#CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccco4)o3)cc2)CC1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is AWRNUWMWZDEMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-2-9-25-10-12-26(13-11-25)17-7-5-16(6-8-17)22-19(27)15-30-21-24-23-20(29-21)18-4-3-14-28-18/h1,3-8,14H,9-13,15H2,(H,22,27).
What are the key properties of 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide?
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3967395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).