N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine

C11H18N2O3S — CID 167896193

IUPACN-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine
SMILESCCc1nc(CNC2CCCS(=O)(=O)C2)co1
InChIInChI=1S/C11H18N2O3S/c1-2-11-13-10(7-16-11)6-12-9-4-3-5-17(14,15)8-9/h7,9,12H,2-6,8H2,1H3
InChIKeyFFEOASZBLJQIRI-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.90
Rot. Bonds4

About N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine

N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 167896193) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID167896193
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameN-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine
SMILESCCc1nc(CNC2CCCS(=O)(=O)C2)co1
InChIInChI=1S/C11H18N2O3S/c1-2-11-13-10(7-16-11)6-12-9-4-3-5-17(14,15)8-9/h7,9,12H,2-6,8H2,1H3
InChIKeyFFEOASZBLJQIRI-UHFFFAOYSA-N
XLogP0.90
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine (CID 167896193) is N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine is CCc1nc(CNC2CCCS(=O)(=O)C2)co1.
What is the InChIKey of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is FFEOASZBLJQIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-2-11-13-10(7-16-11)6-12-9-4-3-5-17(14,15)8-9/h7,9,12H,2-6,8H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine?
N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 258.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 167896193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).