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

C22H24ClN3O5 — CID 46450541

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C22H24ClN3O5/c1-28-17-11-14(12-18(29-2)21(17)30-3)13-24-19(27)5-4-6-20-25-22(26-31-20)15-7-9-16(23)10-8-15/h7-12H,4-6,13H2,1-3H3,(H,24,27)
InChIKeyUSRASXZWCBUNKS-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.05
Rot. Bonds10

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide (PubChem CID 46450541) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
PubChem CID46450541
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C22H24ClN3O5/c1-28-17-11-14(12-18(29-2)21(17)30-3)13-24-19(27)5-4-6-20-25-22(26-31-20)15-7-9-16(23)10-8-15/h7-12H,4-6,13H2,1-3H3,(H,24,27)
InChIKeyUSRASXZWCBUNKS-UHFFFAOYSA-N
XLogP4.05
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 55919632
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9270323
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[3-(diethylaminomethyl)phenyl]methyl]butanamide
CID 55854782
N-(3-methoxypropyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 4887245
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxypropyl)butanamide
CID 78866247
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
CID 87040359
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]butanamide
CID 55713460
N-[(4-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31064361
N-(4-chlorophenyl)-4-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3161763
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43933497

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide (CID 46450541) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide is COc1cc(CNC(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)cc(OC)c1OC.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The InChIKey is USRASXZWCBUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-28-17-11-14(12-18(29-2)21(17)30-3)13-24-19(27)5-4-6-20-25-22(26-31-20)15-7-9-16(23)10-8-15/h7-12H,4-6,13H2,1-3H3,(H,24,27).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide has a molecular weight of 445.90 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 46450541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).