1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid

C17H20N4O4 — CID 86287304

IUPAC1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid
SMILESCCC(=O)N1CCN(c2nc(-c3ccccc3)no2)CC(C(=O)O)C1
InChIInChI=1S/C17H20N4O4/c1-2-14(22)20-8-9-21(11-13(10-20)16(23)24)17-18-15(19-25-17)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,23,24)
InChIKeyHDIXQXPDORQPCU-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.50
Rot. Bonds4

About 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid

1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid (PubChem CID 86287304) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid
PubChem CID86287304
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid
SMILESCCC(=O)N1CCN(c2nc(-c3ccccc3)no2)CC(C(=O)O)C1
InChIInChI=1S/C17H20N4O4/c1-2-14(22)20-8-9-21(11-13(10-20)16(23)24)17-18-15(19-25-17)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,23,24)
InChIKeyHDIXQXPDORQPCU-UHFFFAOYSA-N
XLogP1.50
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 22581258
5-(3-methylpiperidin-1-yl)-3-phenyl-1,2,4-oxadiazole
CID 46342002
(6R)-1-benzyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-6-ol
CID 97278250
[3-(dimethylamino)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 22581254
(1-methylimidazol-2-yl)-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]methanone
CID 70751141
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol
CID 70705763
oxolan-3-yl-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 138384199
N-ethyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-3-carboxamide
CID 75448602
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]hexan-1-one
CID 4037944
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 15987644
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904799
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid (CID 86287304) is 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid is CCC(=O)N1CCN(c2nc(-c3ccccc3)no2)CC(C(=O)O)C1.
What is the InChIKey of 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid?
The InChIKey is HDIXQXPDORQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-14(22)20-8-9-21(11-13(10-20)16(23)24)17-18-15(19-25-17)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,23,24).
What are the key properties of 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid?
1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propanoyl-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 86287304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).