2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid

C9H12N2O3S — CID 62968494

IUPAC2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCOCC2)s1
InChIInChI=1S/C9H12N2O3S/c12-8(13)7-6-10-9(15-7)11-2-1-4-14-5-3-11/h6H,1-5H2,(H,12,13)
InChIKeyISFUTBAYPUZWEV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.07
Rot. Bonds2

About 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid

2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 62968494) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID62968494
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCOCC2)s1
InChIInChI=1S/C9H12N2O3S/c12-8(13)7-6-10-9(15-7)11-2-1-4-14-5-3-11/h6H,1-5H2,(H,12,13)
InChIKeyISFUTBAYPUZWEV-UHFFFAOYSA-N
XLogP1.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde
CID 62967092
2-(2-morpholin-4-yl-1,3-thiazol-5-yl)acetic acid
CID 82374896
2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 71208672
1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethanone
CID 62756912
2-(2-morpholin-4-yl-1,3-thiazol-5-yl)ethene-1,1,2-tricarbonitrile
CID 15425577
2-[4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 71208660
2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 62752950
2-(2-cyanomorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 80572410
N-ethyl-1-[2-(1,4-oxazepan-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 62967962
2-(3-ethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752952
2-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxylic acid
CID 80571818
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid (CID 62968494) is 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCCOCC2)s1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ISFUTBAYPUZWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-8(13)7-6-10-9(15-7)11-2-1-4-14-5-3-11/h6H,1-5H2,(H,12,13).
What are the key properties of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid?
2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62968494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).