8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C24H28N4O2 — CID 127049059

IUPAC8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIInChI=1S/C24H28N4O2/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29)
InChIKeyFPLHVKDUVQOWKV-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.58
Rot. Bonds6

About 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 127049059) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID127049059
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIInChI=1S/C24H28N4O2/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29)
InChIKeyFPLHVKDUVQOWKV-UHFFFAOYSA-N
XLogP3.58
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

BI 99179
CID 51346964
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
L 696040
CID 131887
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
Tripeptide-based inhibitor, 14b
CID 9809309
Tripeptide-based inhibitor, 14n
CID 9830622
Tripeptide-based inhibitor, 14m
CID 9917190
(2S)-N-[1-(1,3-benzoxazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646601
2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]-1,3-benzoxazole
CID 1504182
2-(Piperidin-4-yl)-1,3-benzoxazole
CID 770461

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 127049059) is 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2.
What is the InChIKey of 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FPLHVKDUVQOWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29).
What are the key properties of 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 404.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 127049059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).