2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

C18H22N2O3S — CID 155878488

IUPAC2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCOc1ccc(NC2CSC3(C2)CN(C(=O)C2=COCC2)C3)cc1
InChIInChI=1S/C18H22N2O3S/c1-22-16-4-2-14(3-5-16)19-15-8-18(24-10-15)11-20(12-18)17(21)13-6-7-23-9-13/h2-5,9,15,19H,6-8,10-12H2,1H3
InChIKeyGCBKZIXGINRMRB-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.50
Rot. Bonds4

About 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 155878488) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID155878488
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCOc1ccc(NC2CSC3(C2)CN(C(=O)C2=COCC2)C3)cc1
InChIInChI=1S/C18H22N2O3S/c1-22-16-4-2-14(3-5-16)19-15-8-18(24-10-15)11-20(12-18)17(21)13-6-7-23-9-13/h2-5,9,15,19H,6-8,10-12H2,1H3
InChIKeyGCBKZIXGINRMRB-UHFFFAOYSA-N
XLogP2.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone 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 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 155878488) is 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is COc1ccc(NC2CSC3(C2)CN(C(=O)C2=COCC2)C3)cc1.
What is the InChIKey of 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is GCBKZIXGINRMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-16-4-2-14(3-5-16)19-15-8-18(24-10-15)11-20(12-18)17(21)13-6-7-23-9-13/h2-5,9,15,19H,6-8,10-12H2,1H3.
What are the key properties of 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 346.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 155878488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).