N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C21H16N4O2S — CID 88981817

IUPACN-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CCNC(=O)Cc1nnc(Cc2cc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C21H16N4O2S/c22-8-9-23-19(26)13-21-25-24-20(27-21)12-17-10-16-7-6-15(11-18(16)28-17)14-4-2-1-3-5-14/h1-7,10-11H,9,12-13H2,(H,23,26)
InChIKeyJOEHSGMRHJXCBG-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.72
Rot. Bonds6

About N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 88981817) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID88981817
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC NameN-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESN#CCNC(=O)Cc1nnc(Cc2cc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C21H16N4O2S/c22-8-9-23-19(26)13-21-25-24-20(27-21)12-17-10-16-7-6-15(11-18(16)28-17)14-4-2-1-3-5-14/h1-7,10-11H,9,12-13H2,(H,23,26)
InChIKeyJOEHSGMRHJXCBG-UHFFFAOYSA-N
XLogP3.72
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
CID 88991930
N-(2-cyanoethyl)-5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 70801145
N-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88936591
N-(5-methyl-1,3-thiazol-2-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88981687
N-(4-aminophenyl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88981712
2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-[(1S,2R)-2-phenylcyclopropyl]acetamide
CID 70800945
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
2-[5-[[4-chloro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
CID 88981784
N-(2,3-dihydro-1H-inden-1-yl)-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 70800943
N-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]-2-[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 146694760
N-ethyl-2-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 46249412
2-[5-[[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(1-cyanocyclopropyl)acetamide
CID 70801348

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 88981817) is N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is N#CCNC(=O)Cc1nnc(Cc2cc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is JOEHSGMRHJXCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c22-8-9-23-19(26)13-21-25-24-20(27-21)12-17-10-16-7-6-15(11-18(16)28-17)14-4-2-1-3-5-14/h1-7,10-11H,9,12-13H2,(H,23,26).
What are the key properties of N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 388.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[5-[(6-phenyl-1-benzothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 88981817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).