5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole

C23H32N4O3 — CID 99796008

IUPAC5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccccc2)no1)N1CCN(CC2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C23H32N4O3/c1-18(22-24-21(25-30-22)20-5-3-2-4-6-20)27-13-11-26(12-14-27)17-19-7-9-23(10-8-19)28-15-16-29-23/h2-6,18-19H,7-17H2,1H3/t18-/m0/s1
InChIKeyOWXMCFDETWFBGF-SFHVURJKSA-N
MW412.53 g/mol
LogP3.35
Rot. Bonds5

About 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole

5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 99796008) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID99796008
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccccc2)no1)N1CCN(CC2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C23H32N4O3/c1-18(22-24-21(25-30-22)20-5-3-2-4-6-20)27-13-11-26(12-14-27)17-19-7-9-23(10-8-19)28-15-16-29-23/h2-6,18-19H,7-17H2,1H3/t18-/m0/s1
InChIKeyOWXMCFDETWFBGF-SFHVURJKSA-N
XLogP3.35
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
3-phenyl-5-[1-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55703237
1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111489338
5-[(1R)-1-(4-methoxypiperidin-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 94513017
N-methyl-N-(4-methylcyclohexyl)-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetamide
CID 78897300
3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 40897910
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100656884
2,6-dimethyl-4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 47012753
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole (CID 99796008) is 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole is C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(CC2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OWXMCFDETWFBGF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18(22-24-21(25-30-22)20-5-3-2-4-6-20)27-13-11-26(12-14-27)17-19-7-9-23(10-8-19)28-15-16-29-23/h2-6,18-19H,7-17H2,1H3/t18-/m0/s1.
What are the key properties of 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 412.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 99796008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).