2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one

C22H29N3O3 — CID 97045306

IUPAC2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1C[C@@H](c2nc(-c3ccccc3)no2)C2(CCOCC2)C1
InChIInChI=1S/C22H29N3O3/c1-3-16(4-2)21(26)25-14-18(22(15-25)10-12-27-13-11-22)20-23-19(24-28-20)17-8-6-5-7-9-17/h5-9,16,18H,3-4,10-15H2,1-2H3/t18-/m0/s1
InChIKeyWLYVEIFVQSQAPH-SFHVURJKSA-N
MW383.49 g/mol
LogP3.90
Rot. Bonds5

About 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one

2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 97045306) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID97045306
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1C[C@@H](c2nc(-c3ccccc3)no2)C2(CCOCC2)C1
InChIInChI=1S/C22H29N3O3/c1-3-16(4-2)21(26)25-14-18(22(15-25)10-12-27-13-11-22)20-23-19(24-28-20)17-8-6-5-7-9-17/h5-9,16,18H,3-4,10-15H2,1-2H3/t18-/m0/s1
InChIKeyWLYVEIFVQSQAPH-SFHVURJKSA-N
XLogP3.90
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 71836160
1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one
CID 146066450
4-methyl-1-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]pentan-1-one
CID 86771711
N-propyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 86771713
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-methoxyethanone
CID 71836129
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethylbutan-1-one
CID 128968019
1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
CID 95990967
2-phenyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 42760576
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 97045302
1-[4-[5-(6-oxaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 167769321
2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1454190

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 97045306) is 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is CCC(CC)C(=O)N1C[C@@H](c2nc(-c3ccccc3)no2)C2(CCOCC2)C1.
What is the InChIKey of 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The InChIKey is WLYVEIFVQSQAPH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-16(4-2)21(26)25-14-18(22(15-25)10-12-27-13-11-22)20-23-19(24-28-20)17-8-6-5-7-9-17/h5-9,16,18H,3-4,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one?
2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(4S)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one is sourced from PubChem (CID 97045306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).