1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone

C19H24N4O3 — CID 131943319

IUPAC1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(Cc1nc(-c3ccccc3)no1)CCO2
InChIInChI=1S/C19H24N4O3/c1-15(24)23-9-7-19(8-10-23)14-22(11-12-25-19)13-17-20-18(21-26-17)16-5-3-2-4-6-16/h2-6H,7-14H2,1H3
InChIKeyPYMROADJRSLYGC-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.95
Rot. Bonds3

About 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone

1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 131943319) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID131943319
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(Cc1nc(-c3ccccc3)no1)CCO2
InChIInChI=1S/C19H24N4O3/c1-15(24)23-9-7-19(8-10-23)14-22(11-12-25-19)13-17-20-18(21-26-17)16-5-3-2-4-6-16/h2-6H,7-14H2,1H3
InChIKeyPYMROADJRSLYGC-UHFFFAOYSA-N
XLogP1.95
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
[3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120771610
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
ethyl (5R)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 95220978
(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 138382961
(3-methyl-1,2-oxazol-5-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250144
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64618321
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 51271733
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 131943319) is 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone is CC(=O)N1CCC2(CC1)CN(Cc1nc(-c3ccccc3)no1)CCO2.
What is the InChIKey of 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is PYMROADJRSLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-15(24)23-9-7-19(8-10-23)14-22(11-12-25-19)13-17-20-18(21-26-17)16-5-3-2-4-6-16/h2-6H,7-14H2,1H3.
What are the key properties of 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone?
1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 356.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 131943319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).