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

C25H29N5O3 — CID 71227580

IUPAC3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1cc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)no1
InChIInChI=1S/C25H29N5O3/c1-23(2,3)20-11-21(28-33-20)30-15-25(32-22(30)31)9-5-8-24(4,13-25)14-29-16-27-18-7-6-17(12-26)10-19(18)29/h6-7,10-11,16H,5,8-9,13-15H2,1-4H3/t24-,25-/m0/s1
InChIKeySPAGPOAKCTZASZ-DQEYMECFSA-N
MW447.54 g/mol
LogP5.17
Rot. Bonds3

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

3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227580) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227580
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESCC(C)(C)c1cc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)no1
InChIInChI=1S/C25H29N5O3/c1-23(2,3)20-11-21(28-33-20)30-15-25(32-22(30)31)9-5-8-24(4,13-25)14-29-16-27-18-7-6-17(12-26)10-19(18)29/h6-7,10-11,16H,5,8-9,13-15H2,1-4H3/t24-,25-/m0/s1
InChIKeySPAGPOAKCTZASZ-DQEYMECFSA-N
XLogP5.17
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-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-(2,2-dimethylpropyl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71491020
3-[[(5S,7S)-3-(2,2-dimethylpropyl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71116078
3-[[(5S,7S)-3-(5-tert-butylpyrazin-2-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227697
3-[[(5S,7S)-7-methyl-3-(5-methylpyrazin-2-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 90108382
3-[[(5S,7S)-3-(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71226518
3-[[(5S,7S)-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 71227063
3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227434
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)-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-[[(5S,7S)-3-[2-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propyl]-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
CID 71227679
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-[[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 78041793

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227580) is 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-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-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is CC(C)(C)c1cc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)no1.
What is the InChIKey of 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is SPAGPOAKCTZASZ-DQEYMECFSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-23(2,3)20-11-21(28-33-20)30-15-25(32-22(30)31)9-5-8-24(4,13-25)14-29-16-27-18-7-6-17(12-26)10-19(18)29/h6-7,10-11,16H,5,8-9,13-15H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-3-(5-tert-butyl-1,2-oxazol-3-yl)-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).