1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone

C17H16N4O2S — CID 142395980

IUPAC1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H16N4O2S/c1-9(22)12-2-3-13(16-18-4-5-24-16)15-14(12)20-17(23-15)21-7-10-6-11(8-21)19-10/h2-5,10-11,19H,6-8H2,1H3
InChIKeyILDQLUFCEPMCOA-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.70
Rot. Bonds3

About 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone

1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone (PubChem CID 142395980) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
PubChem CID142395980
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12
InChIInChI=1S/C17H16N4O2S/c1-9(22)12-2-3-13(16-18-4-5-24-16)15-14(12)20-17(23-15)21-7-10-6-11(8-21)19-10/h2-5,10-11,19H,6-8H2,1H3
InChIKeyILDQLUFCEPMCOA-UHFFFAOYSA-N
XLogP2.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N,N-dimethylacetamide
CID 142396243
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
CID 142396092
1-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-1,1-difluoropropan-2-ol
CID 142396554
3-[1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethoxy]-2,3-dimethylbutan-2-ol
CID 142395901
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395967
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethanol
CID 142396576
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(hydroxymethyl)pyridin-3-ol
CID 146215004
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[2,2,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole
CID 142396289
3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191706
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-methyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 146937239
3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 146191916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone?
The IUPAC name of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone (CID 142395980) is 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone is CC(=O)c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4)nc12.
What is the InChIKey of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone?
The InChIKey is ILDQLUFCEPMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-9(22)12-2-3-13(16-18-4-5-24-16)15-14(12)20-17(23-15)21-7-10-6-11(8-21)19-10/h2-5,10-11,19H,6-8H2,1H3.
What are the key properties of 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone?
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone has a molecular weight of 340.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]ethanone is sourced from PubChem (CID 142395980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).