N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine

C12H20N2O3S — CID 113422528

IUPACN-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncc(C2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H20N2O3S/c1-9(2)13-8-12-14-7-10(17-12)11-5-3-4-6-18(11,15)16/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyYSCIRHBZHMEMPF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.81
Rot. Bonds4

About N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine

N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine (PubChem CID 113422528) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
PubChem CID113422528
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncc(C2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H20N2O3S/c1-9(2)13-8-12-14-7-10(17-12)11-5-3-4-6-18(11,15)16/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyYSCIRHBZHMEMPF-UHFFFAOYSA-N
XLogP1.81
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-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

N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-2-amine
CID 104522616
N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 104522627
2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide
CID 104522599
N-[[5-(oxan-3-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183813
N-[(5-cyclooctyl-1,3-oxazol-2-yl)methyl]-2-methylpropan-1-amine
CID 65181968
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine
CID 115086201
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 115090694
N-[(5-cyclobutyl-1,3-oxazol-2-yl)methyl]-2-methylpropan-1-amine
CID 65181714
N-[[5-(1-methylcyclohexyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 106829209
3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115085926
2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
CID 115079727
N-[[5-(2-methylsulfonylpropan-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183862

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine (CID 113422528) is N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine is CC(C)NCc1ncc(C2CCCCS2(=O)=O)o1.
What is the InChIKey of N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
The InChIKey is YSCIRHBZHMEMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)13-8-12-14-7-10(17-12)11-5-3-4-6-18(11,15)16/h7,9,11,13H,3-6,8H2,1-2H3.
What are the key properties of N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine has a molecular weight of 272.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 113422528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).