[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone

C16H21N3O2S — CID 47890547

IUPAC[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
SMILESCC(C)(C)Cc1noc2ncc(C(=O)N3CCSCC3)cc12
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)9-13-12-8-11(10-17-14(12)21-18-13)15(20)19-4-6-22-7-5-19/h8,10H,4-7,9H2,1-3H3
InChIKeyKREYPADIPUAUKI-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.00
Rot. Bonds2

About [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone

[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone (PubChem CID 47890547) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
PubChem CID47890547
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
SMILESCC(C)(C)Cc1noc2ncc(C(=O)N3CCSCC3)cc12
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)9-13-12-8-11(10-17-14(12)21-18-13)15(20)19-4-6-22-7-5-19/h8,10H,4-7,9H2,1-3H3
InChIKeyKREYPADIPUAUKI-UHFFFAOYSA-N
XLogP3.00
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone (CID 47890547) is [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone is CC(C)(C)Cc1noc2ncc(C(=O)N3CCSCC3)cc12.
What is the InChIKey of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is KREYPADIPUAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)9-13-12-8-11(10-17-14(12)21-18-13)15(20)19-4-6-22-7-5-19/h8,10H,4-7,9H2,1-3H3.
What are the key properties of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone?
[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 319.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 47890547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).