2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine

C16H20N2O2S — CID 79909287

IUPAC2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SC3CCOC4(CCCC4)C3)nc2c1
InChIInChI=1S/C16H20N2O2S/c17-11-3-4-14-13(9-11)18-15(20-14)21-12-5-8-19-16(10-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyXYMJACKLGUPIOX-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.99
Rot. Bonds2

About 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine

2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine (PubChem CID 79909287) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine
PubChem CID79909287
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SC3CCOC4(CCCC4)C3)nc2c1
InChIInChI=1S/C16H20N2O2S/c17-11-3-4-14-13(9-11)18-15(20-14)21-12-5-8-19-16(10-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyXYMJACKLGUPIOX-UHFFFAOYSA-N
XLogP3.99
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine 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

3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3-benzoxazol-5-amine
CID 65274783
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine (CID 79909287) is 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(SC3CCOC4(CCCC4)C3)nc2c1.
What is the InChIKey of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine?
The InChIKey is XYMJACKLGUPIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c17-11-3-4-14-13(9-11)18-15(20-14)21-12-5-8-19-16(10-12)6-1-2-7-16/h3-4,9,12H,1-2,5-8,10,17H2.
What are the key properties of 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine?
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine has a molecular weight of 304.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79909287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).