[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone

C16H21N5O3 — CID 97422213

IUPAC[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCc1noc([C@@H]2CCC3(CCN(C(=O)c4cnn(C)c4)CC3)O2)n1
InChIInChI=1S/C16H21N5O3/c1-11-18-14(24-19-11)13-3-4-16(23-13)5-7-21(8-6-16)15(22)12-9-17-20(2)10-12/h9-10,13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyJDJOYNIJINAKJZ-ZDUSSCGKSA-N
MW331.38 g/mol
LogP1.64
Rot. Bonds2

About [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone

[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 97422213) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID97422213
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCc1noc([C@@H]2CCC3(CCN(C(=O)c4cnn(C)c4)CC3)O2)n1
InChIInChI=1S/C16H21N5O3/c1-11-18-14(24-19-11)13-3-4-16(23-13)5-7-21(8-6-16)15(22)12-9-17-20(2)10-12/h9-10,13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyJDJOYNIJINAKJZ-ZDUSSCGKSA-N
XLogP1.64
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 131646693
[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-oxazol-4-yl)methanone
CID 131660522
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97422180
[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(oxan-4-yl)methanone
CID 97422193
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131681689
(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97486184
[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110224446
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 113238255
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 97315247
3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70716389
[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110132814

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone (CID 97422213) is [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is Cc1noc([C@@H]2CCC3(CCN(C(=O)c4cnn(C)c4)CC3)O2)n1.
What is the InChIKey of [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JDJOYNIJINAKJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-18-14(24-19-11)13-3-4-16(23-13)5-7-21(8-6-16)15(22)12-9-17-20(2)10-12/h9-10,13H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone?
[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 331.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 97422213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).