2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine

C14H18N2O3S — CID 104520107

IUPAC2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESNC(Cc1nc2ccccc2o1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18N2O3S/c15-10(13-7-3-4-8-20(13,17)18)9-14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10,13H,3-4,7-9,15H2
InChIKeyUDOMJDYFOOMPSN-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.66
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine

2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine (PubChem CID 104520107) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
PubChem CID104520107
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESNC(Cc1nc2ccccc2o1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18N2O3S/c15-10(13-7-3-4-8-20(13,17)18)9-14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10,13H,3-4,7-9,15H2
InChIKeyUDOMJDYFOOMPSN-UHFFFAOYSA-N
XLogP1.66
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104520109
2-(1,3-benzoxazol-2-yl)-1-cyclooctylethanol
CID 66460866
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
CID 66459218
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
N-(1,3-benzoxazol-2-ylmethyl)cyclohexanecarboxamide
CID 110711622
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
2-(1,3-benzoxazol-2-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475965
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641
1-(1,3-benzoxazol-2-ylmethyl)-3-cyclohexylurea
CID 110747198
2-(2-piperidin-3-ylpropyl)-1,3-benzoxazole
CID 81046144

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine (CID 104520107) is 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine is NC(Cc1nc2ccccc2o1)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
The InChIKey is UDOMJDYFOOMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-10(13-7-3-4-8-20(13,17)18)9-14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10,13H,3-4,7-9,15H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine has a molecular weight of 294.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine is sourced from PubChem (CID 104520107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).