2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate

C18H23N3O5 — CID 18188162

IUPAC2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(C(=O)OC(C)(C)C)c1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C18H23N3O5/c1-12-19-16(20-26-12)14-6-8-15(9-7-14)21(10-11-24-13(2)22)17(23)25-18(3,4)5/h6-9H,10-11H2,1-5H3
InChIKeyPBCZLJHLUJCDHM-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate

2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate (PubChem CID 18188162) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate
PubChem CID18188162
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(C(=O)OC(C)(C)C)c1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C18H23N3O5/c1-12-19-16(20-26-12)14-6-8-15(9-7-14)21(10-11-24-13(2)22)17(23)25-18(3,4)5/h6-9H,10-11H2,1-5H3
InChIKeyPBCZLJHLUJCDHM-UHFFFAOYSA-N
XLogP3.35
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate with MolForge

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Related Compounds

US11066396, Example 468
CID 132258683
US11066396, Example 471
CID 138749105
US11066396, Example 163
CID 138749152
N-[[(5S)-3-[3-fluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476964
N-{(S)-3-[3-Fluoro-4-(5-trifluoromethyl-[1,2,4]oxadiazol-3-yl)-phenyl]-2-oxo-oxazolidin-5-ylmethyl}-acetamide
CID 476965
N-{(S)-3-[4-(5-Cyano-[1,2,4]oxadiazol-3-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-ylmethyl}-acetamide
CID 476968
N-[4-(5-Ethyl-1,2,4-oxadiazol-3-YL)phenyl]-4-morpholinecarboxamide
CID 46321349
4-[[3-(4-Piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 46961857
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-morpholin-4-ylphenyl)methanamine
CID 47053405
2-[N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylanilino]-1-piperidin-1-ylethanone
CID 53584561
3-[[3-(4-Piperidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-oxazinan-2-one
CID 71859082
N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-morpholin-4-ylphenyl)methanamine
CID 45805724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate?
The IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate (CID 18188162) is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate?
The canonical SMILES for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate is CC(=O)OCCN(C(=O)OC(C)(C)C)c1ccc(-c2noc(C)n2)cc1.
What is the InChIKey of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate?
The InChIKey is PBCZLJHLUJCDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12-19-16(20-26-12)14-6-8-15(9-7-14)21(10-11-24-13(2)22)17(23)25-18(3,4)5/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate?
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate has a molecular weight of 361.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate is sourced from PubChem (CID 18188162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).