2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C14H20N2O3S — CID 62764616

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCOC3CCCCC32)sc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-2-9-12(13(17)18)20-14(15-9)16-7-8-19-11-6-4-3-5-10(11)16/h10-11H,2-8H2,1H3,(H,17,18)
InChIKeyACPHXRSQDMPJOR-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.55
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62764616) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID62764616
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCOC3CCCCC32)sc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-2-9-12(13(17)18)20-14(15-9)16-7-8-19-11-6-4-3-5-10(11)16/h10-11H,2-8H2,1H3,(H,17,18)
InChIKeyACPHXRSQDMPJOR-UHFFFAOYSA-N
XLogP2.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 62764616) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N2CCOC3CCCCC32)sc1C(=O)O.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ACPHXRSQDMPJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-9-12(13(17)18)20-14(15-9)16-7-8-19-11-6-4-3-5-10(11)16/h10-11H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62764616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).