4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

C21H22ClN3O4S — CID 55649353

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-14(15-8-12-18(13-9-15)30(2,27)28)23-19(26)4-3-5-20-24-21(25-29-20)16-6-10-17(22)11-7-16/h6-14H,3-5H2,1-2H3,(H,23,26)
InChIKeyYPYXSPDEWRCPLH-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.99
Rot. Bonds8

About 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 55649353) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID55649353
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-14(15-8-12-18(13-9-15)30(2,27)28)23-19(26)4-3-5-20-24-21(25-29-20)16-6-10-17(22)11-7-16/h6-14H,3-5H2,1-2H3,(H,23,26)
InChIKeyYPYXSPDEWRCPLH-UHFFFAOYSA-N
XLogP3.99
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133244447
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 133209753
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
CID 87040359
N-[(2S)-1-aminopropan-2-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide;hydrochloride
CID 120507694
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 55797848
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxypropyl)butanamide
CID 78866247
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
CID 46460562
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N-[1-(3-bromophenyl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46585370
N-[1-(4-chlorophenyl)ethyl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133200580

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 55649353) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is CC(NC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is YPYXSPDEWRCPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-14(15-8-12-18(13-9-15)30(2,27)28)23-19(26)4-3-5-20-24-21(25-29-20)16-6-10-17(22)11-7-16/h6-14H,3-5H2,1-2H3,(H,23,26).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 447.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 55649353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).