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

C17H23N3O2S — CID 56819939

IUPAC[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone
SMILESCC(C)(C)Cc1noc2ncc(C(=O)N3CCCSCC3)cc12
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)10-14-13-9-12(11-18-15(13)22-19-14)16(21)20-5-4-7-23-8-6-20/h9,11H,4-8,10H2,1-3H3
InChIKeyIVSVEIOMSFBMEV-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.39
Rot. Bonds2

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

[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 56819939) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID56819939
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone
SMILESCC(C)(C)Cc1noc2ncc(C(=O)N3CCCSCC3)cc12
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)10-14-13-9-12(11-18-15(13)22-19-14)16(21)20-5-4-7-23-8-6-20/h9,11H,4-8,10H2,1-3H3
InChIKeyIVSVEIOMSFBMEV-UHFFFAOYSA-N
XLogP3.39
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

3-(Propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
CID 16227392
(3-Methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 47041435
[3-(2,2-Dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-thiomorpholin-4-ylmethanone
CID 47890547
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 53497821
N-ethyl-3-methyl-N-(oxolan-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 53497826
(2,4-Dimethylpiperazin-1-yl)-[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]methanone
CID 71877407
5-(4,4-Dimethylazepan-1-yl)sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 71997371
Azetidin-1-yl-[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]methanone
CID 118740664
3-Propyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
CID 16784420
3-Tert-butyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
CID 16789523
3-tert-butyl-N-(2-sulfanylethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 177680176
3-Methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbaldehyde
CID 63773432

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone (CID 56819939) is [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone is CC(C)(C)Cc1noc2ncc(C(=O)N3CCCSCC3)cc12.
What is the InChIKey of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is IVSVEIOMSFBMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)10-14-13-9-12(11-18-15(13)22-19-14)16(21)20-5-4-7-23-8-6-20/h9,11H,4-8,10H2,1-3H3.
What are the key properties of [3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone?
[3-(2,2-dimethylpropyl)-[1,2]oxazolo[5,4-b]pyridin-5-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 333.46 g/mol, XLogP of 3.39, 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]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 56819939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).