ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate

C24H28N6O5 — CID 58885948

IUPACethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)no1
InChIInChI=1S/C24H28N6O5/c1-4-33-24(32)22-28-20(29-35-22)13-34-19-9-18(10-26-21(19)25)16-5-7-17(8-6-16)23(31)30-11-14(2)27-15(3)12-30/h5-10,14-15,27H,4,11-13H2,1-3H3,(H2,25,26)
InChIKeyNMARRQUOKDSEGF-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.29
Rot. Bonds7

About ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 58885948) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID58885948
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Nameethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)no1
InChIInChI=1S/C24H28N6O5/c1-4-33-24(32)22-28-20(29-35-22)13-34-19-9-18(10-26-21(19)25)16-5-7-17(8-6-16)23(31)30-11-14(2)27-15(3)12-30/h5-10,14-15,27H,4,11-13H2,1-3H3,(H2,25,26)
InChIKeyNMARRQUOKDSEGF-UHFFFAOYSA-N
XLogP2.29
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Related Compounds

[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886000
[4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58885811
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886024
[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 21110938
[4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 58886211
[4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886586
4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58885993
[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 69463506
[4-[6-amino-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885938
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886440
[4-[6-amino-5-[(4,6-dimethylpyrimidin-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885903
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 21110909

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate (CID 58885948) is ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(COc2cc(-c3ccc(C(=O)N4CC(C)NC(C)C4)cc3)cnc2N)no1.
What is the InChIKey of ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is NMARRQUOKDSEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-4-33-24(32)22-28-20(29-35-22)13-34-19-9-18(10-26-21(19)25)16-5-7-17(8-6-16)23(31)30-11-14(2)27-15(3)12-30/h5-10,14-15,27H,4,11-13H2,1-3H3,(H2,25,26).
What are the key properties of ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 58885948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).