(4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone

C14H22N4O3 — CID 107404418

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2noc(C3CCCN3)n2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(20)5-3-8-18(9-6-14)13(19)11-16-12(21-17-11)10-4-2-7-15-10/h10,15,20H,2-9H2,1H3
InChIKeyROBQMMBMYYXTGH-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.87
Rot. Bonds2

About (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 107404418) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID107404418
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2noc(C3CCCN3)n2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(20)5-3-8-18(9-6-14)13(19)11-16-12(21-17-11)10-4-2-7-15-10/h10,15,20H,2-9H2,1H3
InChIKeyROBQMMBMYYXTGH-UHFFFAOYSA-N
XLogP0.87
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,2-dimethylpyrrolidin-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104971095
(4-ethylpiperazin-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104971272
(4-propan-2-ylpiperazin-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104971307
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104971174
(3-methoxypyrrolidin-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 103532991
(2-methylthiomorpholin-4-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104971111
(2-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104971158
1-(5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carbonyl)piperidine-2-carboxamide
CID 104970814
(5-ethyl-2-methylmorpholin-4-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone
CID 104970806
N-methyl-N-phenyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 104970698
N-(3-methyloxolan-3-yl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 104971411
N-[2-(dimethylamino)ethyl]-N-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 102742304

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone (CID 107404418) is (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone is CC1(O)CCCN(C(=O)c2noc(C3CCCN3)n2)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is ROBQMMBMYYXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(20)5-3-8-18(9-6-14)13(19)11-16-12(21-17-11)10-4-2-7-15-10/h10,15,20H,2-9H2,1H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 294.36 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 107404418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).