[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C22H29N3O4S — CID 139012091

IUPAC[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)n1
InChIInChI=1S/C22H29N3O4S/c1-21(2,3)20-23-18(29-24-20)16-9-5-6-10-17(16)19(26)25-13-14-30(27,28)22(15-25)11-7-4-8-12-22/h5-6,9-10H,4,7-8,11-15H2,1-3H3
InChIKeyXXKVYLPQKKXLAB-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.61
Rot. Bonds2

About [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 139012091) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID139012091
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCC(C)(C)c1noc(-c2ccccc2C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)n1
InChIInChI=1S/C22H29N3O4S/c1-21(2,3)20-23-18(29-24-20)16-9-5-6-10-17(16)19(26)25-13-14-30(27,28)22(15-25)11-7-4-8-12-22/h5-6,9-10H,4,7-8,11-15H2,1-3H3
InChIKeyXXKVYLPQKKXLAB-UHFFFAOYSA-N
XLogP3.61
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone with MolForge

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Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119791
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 86901638
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542408
4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one
CID 126813985
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 3445328
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517876
(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
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541919
(2R)-2-[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]propanoic acid
CID 119244546
[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 1249644

Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 139012091) is [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is CC(C)(C)c1noc(-c2ccccc2C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)n1.
What is the InChIKey of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is XXKVYLPQKKXLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-21(2,3)20-23-18(29-24-20)16-9-5-6-10-17(16)19(26)25-13-14-30(27,28)22(15-25)11-7-4-8-12-22/h5-6,9-10H,4,7-8,11-15H2,1-3H3.
What are the key properties of [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 431.56 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 139012091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).