4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid

C20H25N3O5 — CID 120541919

IUPAC4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)NCC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C20H25N3O5/c1-19(2,3)17-22-16(28-23-17)14-7-5-4-6-13(14)15(24)21-12-20(18(25)26)8-10-27-11-9-20/h4-7H,8-12H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyJXRKWNYJUIDETD-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.65
Rot. Bonds5

About 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541919) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541919
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)NCC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C20H25N3O5/c1-19(2,3)17-22-16(28-23-17)14-7-5-4-6-13(14)15(24)21-12-20(18(25)26)8-10-27-11-9-20/h4-7H,8-12H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyJXRKWNYJUIDETD-UHFFFAOYSA-N
XLogP2.65
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
N-(3-aminobutyl)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzamide
CID 119499680
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
N-[[1-[hydroxy(phenyl)methyl]cyclopropyl]methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 126774730
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517876
2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698292
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541744
(2S)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]hexanoic acid
CID 120614642
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542666
4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 166295834

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120541919) is 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid is CC(C)(C)c1noc(-c2ccccc2C(=O)NCC2(C(=O)O)CCOCC2)n1.
What is the InChIKey of 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JXRKWNYJUIDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-19(2,3)17-22-16(28-23-17)14-7-5-4-6-13(14)15(24)21-12-20(18(25)26)8-10-27-11-9-20/h4-7H,8-12H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).