2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide

C22H23ClN4O5 — CID 32513217

IUPAC2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide
SMILESCOc1cc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C22H23ClN4O5/c1-27(2)22(29)15-11-17(30-3)18(31-4)12-16(15)24-19(28)9-10-20-25-21(26-32-20)13-5-7-14(23)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,24,28)
InChIKeyNPBPOACEXUHJBQ-UHFFFAOYSA-N
MW458.90 g/mol
LogP3.68
Rot. Bonds8

About 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide

2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide (PubChem CID 32513217) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide
PubChem CID32513217
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide
SMILESCOc1cc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C22H23ClN4O5/c1-27(2)22(29)15-11-17(30-3)18(31-4)12-16(15)24-19(28)9-10-20-25-21(26-32-20)13-5-7-14(23)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,24,28)
InChIKeyNPBPOACEXUHJBQ-UHFFFAOYSA-N
XLogP3.68
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dichlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26584637
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31066407
4-chloro-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propan-2-ylbenzamide
CID 55807409
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
N-(5-chloro-2-methoxyphenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760642
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-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 17354519
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 55500294
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpropanehydrazide
CID 9092622
N-(3-chloro-4-methoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9083038

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The IUPAC name of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide (CID 32513217) is 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide is COc1cc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c(C(=O)N(C)C)cc1OC.
What is the InChIKey of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The InChIKey is NPBPOACEXUHJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-27(2)22(29)15-11-17(30-3)18(31-4)12-16(15)24-19(28)9-10-20-25-21(26-32-20)13-5-7-14(23)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,24,28).
What are the key properties of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide?
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide has a molecular weight of 458.90 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 32513217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).