2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C11H15N3O4S — CID 66379791

IUPAC2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N2CCCOCC2)n1
InChIInChI=1S/C11H15N3O4S/c15-10(16)8-7-19-9(13-8)6-12-11(17)14-2-1-4-18-5-3-14/h7H,1-6H2,(H,12,17)(H,15,16)
InChIKeyGTBSOHJZYAGQJI-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.77
Rot. Bonds3

About 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379791) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379791
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)N2CCCOCC2)n1
InChIInChI=1S/C11H15N3O4S/c15-10(16)8-7-19-9(13-8)6-12-11(17)14-2-1-4-18-5-3-14/h7H,1-6H2,(H,12,17)(H,15,16)
InChIKeyGTBSOHJZYAGQJI-UHFFFAOYSA-N
XLogP0.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxylic acid
CID 82154968
2-[[(4-ethylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380157
2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962114
2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 127597082
2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697423
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380568
2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115965885
2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115439687

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379791) is 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)N2CCCOCC2)n1.
What is the InChIKey of 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GTBSOHJZYAGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c15-10(16)8-7-19-9(13-8)6-12-11(17)14-2-1-4-18-5-3-14/h7H,1-6H2,(H,12,17)(H,15,16).
What are the key properties of 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).