[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone

C23H25N3O3S — CID 91912389

IUPAC[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(-c2nnc(C3CN(C(=O)c4ccc(C)s4)CC34CCOCC4)o2)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-3-6-17(7-4-15)20-24-25-21(29-20)18-13-26(14-23(18)9-11-28-12-10-23)22(27)19-8-5-16(2)30-19/h3-8,18H,9-14H2,1-2H3
InChIKeyHDFJWNHZTOFJEN-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.45
Rot. Bonds3

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

[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 91912389) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID91912389
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(-c2nnc(C3CN(C(=O)c4ccc(C)s4)CC34CCOCC4)o2)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-3-6-17(7-4-15)20-24-25-21(29-20)18-13-26(14-23(18)9-11-28-12-10-23)22(27)19-8-5-16(2)30-19/h3-8,18H,9-14H2,1-2H3
InChIKeyHDFJWNHZTOFJEN-UHFFFAOYSA-N
XLogP4.45
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone (CID 91912389) is [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(-c2nnc(C3CN(C(=O)c4ccc(C)s4)CC34CCOCC4)o2)cc1.
What is the InChIKey of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is HDFJWNHZTOFJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-3-6-17(7-4-15)20-24-25-21(29-20)18-13-26(14-23(18)9-11-28-12-10-23)22(27)19-8-5-16(2)30-19/h3-8,18H,9-14H2,1-2H3.
What are the key properties of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 423.54 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91912389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).