3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C25H27N5O3 — CID 78041587

IUPAC3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC1(Cn2cnc3ccc(C#N)cc32)CCCC2(CN(c3cc(C4CCC4)no3)C(=O)O2)C1
InChIInChI=1S/C25H27N5O3/c1-24(14-29-16-27-19-7-6-17(12-26)10-21(19)29)8-3-9-25(13-24)15-30(23(31)32-25)22-11-20(28-33-22)18-4-2-5-18/h6-7,10-11,16,18H,2-5,8-9,13-15H2,1H3
InChIKeyILSRHLRSLJOTFB-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.14
Rot. Bonds4

About 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 78041587) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID78041587
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC1(Cn2cnc3ccc(C#N)cc32)CCCC2(CN(c3cc(C4CCC4)no3)C(=O)O2)C1
InChIInChI=1S/C25H27N5O3/c1-24(14-29-16-27-19-7-6-17(12-26)10-21(19)29)8-3-9-25(13-24)15-30(23(31)32-25)22-11-20(28-33-22)18-4-2-5-18/h6-7,10-11,16,18H,2-5,8-9,13-15H2,1H3
InChIKeyILSRHLRSLJOTFB-UHFFFAOYSA-N
XLogP5.14
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile with MolForge

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Related Compounds

3-[[(5S,7S)-3-(3-tert-butyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227656
3-[[(5S,7S)-3-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227611
3-[[3-[3-(1,1-difluoroethyl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 78041525
3-[[(5S,7S)-3-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227639
3-[[7-methyl-3-(4-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 123206214
3-[[(5R,7S)-3-(6-cyclopropyl-4-methoxy-3-pyridinyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 126498641
3-[[(5S,7S)-7-methyl-3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71474186
3-[[(5S,7S)-7-methyl-3-(6-methyl-3-pyridinyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 90109135
3-[[(5S,7S)-7-methyl-3-(2-methylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71473982
3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227586
3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71483653
3-[[(5S,7S)-3-(2,6-dimethoxy-3-pyridinyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227495

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 78041587) is 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC1(Cn2cnc3ccc(C#N)cc32)CCCC2(CN(c3cc(C4CCC4)no3)C(=O)O2)C1.
What is the InChIKey of 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is ILSRHLRSLJOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-24(14-29-16-27-19-7-6-17(12-26)10-21(19)29)8-3-9-25(13-24)15-30(23(31)32-25)22-11-20(28-33-22)18-4-2-5-18/h6-7,10-11,16,18H,2-5,8-9,13-15H2,1H3.
What are the key properties of 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-cyclobutyl-1,2-oxazol-5-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 78041587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).