N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C23H17ClN4O2S — CID 86890718

IUPACN-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESN#Cc1ccc(Cl)cc1N(Cc1ccccc1)C(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C23H17ClN4O2S/c24-18-9-8-17(14-25)19(13-18)28(15-16-5-2-1-3-6-16)22(29)11-10-21-26-23(27-30-21)20-7-4-12-31-20/h1-9,12-13H,10-11,15H2
InChIKeyOAGCKFQTDXGETB-UHFFFAOYSA-N
MW448.94 g/mol
LogP5.49
Rot. Bonds7

About N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 86890718) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID86890718
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC NameN-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESN#Cc1ccc(Cl)cc1N(Cc1ccccc1)C(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C23H17ClN4O2S/c24-18-9-8-17(14-25)19(13-18)28(15-16-5-2-1-3-6-16)22(29)11-10-21-26-23(27-30-21)20-7-4-12-31-20/h1-9,12-13H,10-11,15H2
InChIKeyOAGCKFQTDXGETB-UHFFFAOYSA-N
XLogP5.49
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.94
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8962276
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 86890718) is N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is N#Cc1ccc(Cl)cc1N(Cc1ccccc1)C(=O)CCc1nc(-c2cccs2)no1.
What is the InChIKey of N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is OAGCKFQTDXGETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c24-18-9-8-17(14-25)19(13-18)28(15-16-5-2-1-3-6-16)22(29)11-10-21-26-23(27-30-21)20-7-4-12-31-20/h1-9,12-13H,10-11,15H2.
What are the key properties of N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 448.94 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5-chloro-2-cyanophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 86890718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).