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

C12H17N3O4S — CID 66374918

IUPAC2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)N2CCCOCC2)n1
InChIInChI=1S/C12H17N3O4S/c16-11(17)9-8-20-10(14-9)2-3-13-12(18)15-4-1-6-19-7-5-15/h8H,1-7H2,(H,13,18)(H,16,17)
InChIKeyMJMXIEYNPSFLMD-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.82
Rot. Bonds4

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

2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374918) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374918
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)N2CCCOCC2)n1
InChIInChI=1S/C12H17N3O4S/c16-11(17)9-8-20-10(14-9)2-3-13-12(18)15-4-1-6-19-7-5-15/h8H,1-7H2,(H,13,18)(H,16,17)
InChIKeyMJMXIEYNPSFLMD-UHFFFAOYSA-N
XLogP0.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375124
2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114411579
2-[2-[[(2R)-2-(dimethylcarbamoyl)morpholine-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 126433926
2-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxylic acid
CID 82154968
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106315688
4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
CID 62968342
2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697423
N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]azepane-1-carboxamide
CID 71867571
2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374334

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374918) is 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCNC(=O)N2CCCOCC2)n1.
What is the InChIKey of 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MJMXIEYNPSFLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-11(17)9-8-20-10(14-9)2-3-13-12(18)15-4-1-6-19-7-5-15/h8H,1-7H2,(H,13,18)(H,16,17).
What are the key properties of 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).