4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide

C11H16N2O3S — CID 115047857

IUPAC4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2coc(C3CNC3)n2)CC1
InChIInChI=1S/C11H16N2O3S/c14-17(15)3-1-8(2-4-17)10-7-16-11(13-10)9-5-12-6-9/h7-9,12H,1-6H2
InChIKeyJULPLJYZFSQDDQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.65
Rot. Bonds2

About 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide

4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide (PubChem CID 115047857) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide
PubChem CID115047857
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2coc(C3CNC3)n2)CC1
InChIInChI=1S/C11H16N2O3S/c14-17(15)3-1-8(2-4-17)10-7-16-11(13-10)9-5-12-6-9/h7-9,12H,1-6H2
InChIKeyJULPLJYZFSQDDQ-UHFFFAOYSA-N
XLogP0.65
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-di(piperidin-3-yl)-1,3-oxazole
CID 115040991
4-(oxan-4-yl)-2-pyrrolidin-3-yl-1,3-oxazole
CID 115033401
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082131
4-(oxolan-3-yl)-2-pyrrolidin-3-yl-1,3-oxazole
CID 115025819
1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082210
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
3-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115336043
2-(azetidin-3-yl)-4-(4-methoxyphenyl)-1,3-oxazole
CID 105487768
ethane;methyl 2-(azetidin-3-yl)-1,3-oxazole-4-carboxylate
CID 145298096
2-piperidin-2-yl-4-piperidin-4-yl-1,3-oxazole
CID 115041037
3-[4-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]propan-1-ol
CID 115045574
2-piperidin-4-yl-4-(thiolan-2-yl)-1,3-oxazole
CID 115042771

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide (CID 115047857) is 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide is O=S1(=O)CCC(c2coc(C3CNC3)n2)CC1.
What is the InChIKey of 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide?
The InChIKey is JULPLJYZFSQDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-17(15)3-1-8(2-4-17)10-7-16-11(13-10)9-5-12-6-9/h7-9,12H,1-6H2.
What are the key properties of 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide?
4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide has a molecular weight of 256.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-yl)-1,3-oxazol-4-yl]thiane 1,1-dioxide is sourced from PubChem (CID 115047857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).