N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C15H18N2O3S — CID 136819669

IUPACN-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESc1cc2c(cc1C/N=C1/NC3(CCOCC3)CS1)OCO2
InChIInChI=1S/C15H18N2O3S/c1-2-12-13(20-10-19-12)7-11(1)8-16-14-17-15(9-21-14)3-5-18-6-4-15/h1-2,7H,3-6,8-10H2,(H,16,17)
InChIKeyXAALPWKUIWMHKM-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.16
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819669) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819669
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESc1cc2c(cc1C/N=C1/NC3(CCOCC3)CS1)OCO2
InChIInChI=1S/C15H18N2O3S/c1-2-12-13(20-10-19-12)7-11(1)8-16-14-17-15(9-21-14)3-5-18-6-4-15/h1-2,7H,3-6,8-10H2,(H,16,17)
InChIKeyXAALPWKUIWMHKM-UHFFFAOYSA-N
XLogP2.16
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine 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

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003253
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135710792
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135774938
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
CID 142573841
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
N-(4-propan-2-yloxybutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730458
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-benzofuran-2-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
CID 135770880
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819669) is N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is c1cc2c(cc1C/N=C1/NC3(CCOCC3)CS1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is XAALPWKUIWMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-12-13(20-10-19-12)7-11(1)8-16-14-17-15(9-21-14)3-5-18-6-4-15/h1-2,7H,3-6,8-10H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 306.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).