N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide

C21H30N2OS — CID 17132738

IUPACN-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide
SMILESCCN1/C(=N/C(=O)c2ccc(C(C)C)cc2)SCCC12CCCCC2
InChIInChI=1S/C21H30N2OS/c1-4-23-20(25-15-14-21(23)12-6-5-7-13-21)22-19(24)18-10-8-17(9-11-18)16(2)3/h8-11,16H,4-7,12-15H2,1-3H3/b22-20-
InChIKeyFIXCAJRFTZLKTL-XDOYNYLZSA-N
MW358.55 g/mol
LogP5.47
Rot. Bonds3

About N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide

N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide (PubChem CID 17132738) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide
PubChem CID17132738
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC NameN-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide
SMILESCCN1/C(=N/C(=O)c2ccc(C(C)C)cc2)SCCC12CCCCC2
InChIInChI=1S/C21H30N2OS/c1-4-23-20(25-15-14-21(23)12-6-5-7-13-21)22-19(24)18-10-8-17(9-11-18)16(2)3/h8-11,16H,4-7,12-15H2,1-3H3/b22-20-
InChIKeyFIXCAJRFTZLKTL-XDOYNYLZSA-N
XLogP5.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide 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 N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide?
The IUPAC name of N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide (CID 17132738) is N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide is CCN1/C(=N/C(=O)c2ccc(C(C)C)cc2)SCCC12CCCCC2.
What is the InChIKey of N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide?
The InChIKey is FIXCAJRFTZLKTL-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-4-23-20(25-15-14-21(23)12-6-5-7-13-21)22-19(24)18-10-8-17(9-11-18)16(2)3/h8-11,16H,4-7,12-15H2,1-3H3/b22-20-.
What are the key properties of N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide?
N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide has a molecular weight of 358.55 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3-thia-1-azaspiro[5.5]undecan-2-ylidene)-4-propan-2-ylbenzamide is sourced from PubChem (CID 17132738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).