4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine

C21H27N3OS — CID 137314323

IUPAC4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)S/C(=N\Cc1cc(-c3ccccc3)on1)NC2(C)C
InChIInChI=1S/C21H27N3OS/c1-15-9-11-21(12-10-15)20(2,3)23-19(26-21)22-14-17-13-18(25-24-17)16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23)
InChIKeyAWWJEEVPDNOBPX-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.26
Rot. Bonds3

About 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine

4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine (PubChem CID 137314323) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine
PubChem CID137314323
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)S/C(=N\Cc1cc(-c3ccccc3)on1)NC2(C)C
InChIInChI=1S/C21H27N3OS/c1-15-9-11-21(12-10-15)20(2,3)23-19(26-21)22-14-17-13-18(25-24-17)16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23)
InChIKeyAWWJEEVPDNOBPX-UHFFFAOYSA-N
XLogP5.26
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine?
The IUPAC name of 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine (CID 137314323) is 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine is CC1CCC2(CC1)S/C(=N\Cc1cc(-c3ccccc3)on1)NC2(C)C.
What is the InChIKey of 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine?
The InChIKey is AWWJEEVPDNOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15-9-11-21(12-10-15)20(2,3)23-19(26-21)22-14-17-13-18(25-24-17)16-7-5-4-6-8-16/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23).
What are the key properties of 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine?
4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine has a molecular weight of 369.53 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-thia-3-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 137314323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).