3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

C18H22N2OS — CID 99808151

IUPAC3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESC1=CC[C@]2(CC1)CCCN(Cc1cc(-c3cccs3)on1)C2
InChIInChI=1S/C18H22N2OS/c1-2-7-18(8-3-1)9-5-10-20(14-18)13-15-12-16(21-19-15)17-6-4-11-22-17/h1-2,4,6,11-12H,3,5,7-10,13-14H2/t18-/m0/s1
InChIKeyFKGITLWUKUNCEV-SFHVURJKSA-N
MW314.45 g/mol
LogP4.73
Rot. Bonds3

About 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 99808151) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID99808151
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESC1=CC[C@]2(CC1)CCCN(Cc1cc(-c3cccs3)on1)C2
InChIInChI=1S/C18H22N2OS/c1-2-7-18(8-3-1)9-5-10-20(14-18)13-15-12-16(21-19-15)17-6-4-11-22-17/h1-2,4,6,11-12H,3,5,7-10,13-14H2/t18-/m0/s1
InChIKeyFKGITLWUKUNCEV-SFHVURJKSA-N
XLogP4.73
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azetidin-3-ol
CID 63092006
(2S)-2-methyl-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]morpholine
CID 94530936
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 55029906
1-methyl-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]imidazolidine-2,4,5-trione
CID 17407840
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8599611
N-(cyclopropylmethyl)-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926344
3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 47542833
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 98764476
phenyl-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 8597017
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79611090
2-(2-azaspiro[5.5]undec-9-en-2-ylmethyl)pyridine-3-carboxylic acid
CID 136550533
3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8871816

Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 99808151) is 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is C1=CC[C@]2(CC1)CCCN(Cc1cc(-c3cccs3)on1)C2.
What is the InChIKey of 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is FKGITLWUKUNCEV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-7-18(8-3-1)9-5-10-20(14-18)13-15-12-16(21-19-15)17-6-4-11-22-17/h1-2,4,6,11-12H,3,5,7-10,13-14H2/t18-/m0/s1.
What are the key properties of 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 314.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 99808151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).