2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide

C21H20Cl2N4O3 — CID 46441965

IUPAC2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N4O3/c22-15-10-8-14(9-11-15)20-26-19(30-27-20)7-3-6-18(28)24-12-13-25-21(29)16-4-1-2-5-17(16)23/h1-2,4-5,8-11H,3,6-7,12-13H2,(H,24,28)(H,25,29)
InChIKeyRJJFHAHWGGBSBB-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.91
Rot. Bonds9

About 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide

2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide (PubChem CID 46441965) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide
PubChem CID46441965
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N4O3/c22-15-10-8-14(9-11-15)20-26-19(30-27-20)7-3-6-18(28)24-12-13-25-21(29)16-4-1-2-5-17(16)23/h1-2,4-5,8-11H,3,6-7,12-13H2,(H,24,28)(H,25,29)
InChIKeyRJJFHAHWGGBSBB-UHFFFAOYSA-N
XLogP3.91
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
N-(3-aminobutyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119495720
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498
2-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 4870909
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-indol-1-ylpropyl)butanamide
CID 55649511
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819137
2,4-dichloro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 110323319
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxypropyl)butanamide
CID 78866247
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 55919632
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 55648348

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide (CID 46441965) is 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide is O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide?
The InChIKey is RJJFHAHWGGBSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c22-15-10-8-14(9-11-15)20-26-19(30-27-20)7-3-6-18(28)24-12-13-25-21(29)16-4-1-2-5-17(16)23/h1-2,4-5,8-11H,3,6-7,12-13H2,(H,24,28)(H,25,29).
What are the key properties of 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide?
2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide has a molecular weight of 447.32 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]benzamide is sourced from PubChem (CID 46441965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).