(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

C22H34BrN3O3 — CID 162506698

IUPAC(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(Br)o1
InChIInChI=1S/C22H34BrN3O3/c1-3-16(27)8-6-5-7-9-18(21-24-15-19(23)29-21)25-20(28)17-14-22(17)10-12-26(4-2)13-11-22/h15,17-18H,3-14H2,1-2H3,(H,25,28)/t17-,18+/m1/s1
InChIKeyAQTQGKFFIIZTJY-MSOLQXFVSA-N
MW468.44 g/mol
LogP4.65
Rot. Bonds11

About (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506698) has the molecular formula C22H34BrN3O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506698
Molecular FormulaC22H34BrN3O3
Molecular Weight468.44 g/mol
Exact Mass467.18
IUPAC Name(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(Br)o1
InChIInChI=1S/C22H34BrN3O3/c1-3-16(27)8-6-5-7-9-18(21-24-15-19(23)29-21)25-20(28)17-14-22(17)10-12-26(4-2)13-11-22/h15,17-18H,3-14H2,1-2H3,(H,25,28)/t17-,18+/m1/s1
InChIKeyAQTQGKFFIIZTJY-MSOLQXFVSA-N
XLogP4.65
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506698) is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(Br)o1.
What is the InChIKey of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is AQTQGKFFIIZTJY-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H34BrN3O3/c1-3-16(27)8-6-5-7-9-18(21-24-15-19(23)29-21)25-20(28)17-14-22(17)10-12-26(4-2)13-11-22/h15,17-18H,3-14H2,1-2H3,(H,25,28)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).