1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C16H19BrN4O3 — CID 166261639

IUPAC1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESNC1COCCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C16H19BrN4O3/c17-12-3-1-11(2-4-12)16-19-14(24-20-16)5-6-15(22)21-7-8-23-10-13(18)9-21/h1-4,13H,5-10,18H2
InChIKeySXQVSYLPLYELEY-UHFFFAOYSA-N
MW395.26 g/mol
LogP1.62
Rot. Bonds4

About 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 166261639) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID166261639
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESNC1COCCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C16H19BrN4O3/c17-12-3-1-11(2-4-12)16-19-14(24-20-16)5-6-15(22)21-7-8-23-10-13(18)9-21/h1-4,13H,5-10,18H2
InChIKeySXQVSYLPLYELEY-UHFFFAOYSA-N
XLogP1.62
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410427
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100759851
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100759755
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
1-[3-(hydroxymethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110886801
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119484577
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 166261639) is 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is NC1COCCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is SXQVSYLPLYELEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c17-12-3-1-11(2-4-12)16-19-14(24-20-16)5-6-15(22)21-7-8-23-10-13(18)9-21/h1-4,13H,5-10,18H2.
What are the key properties of 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 395.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 166261639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).