2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid

C13H17N3O4S — CID 154867067

IUPAC2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)Cc2cscn2)C1=O
InChIInChI=1S/C13H17N3O4S/c17-11(5-9-7-21-8-14-9)15-10-3-1-2-4-16(13(10)20)6-12(18)19/h7-8,10H,1-6H2,(H,15,17)(H,18,19)
InChIKeyZUTBGWKNEFOVAF-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.27
Rot. Bonds5

About 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid

2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid (PubChem CID 154867067) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
PubChem CID154867067
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)Cc2cscn2)C1=O
InChIInChI=1S/C13H17N3O4S/c17-11(5-9-7-21-8-14-9)15-10-3-1-2-4-16(13(10)20)6-12(18)19/h7-8,10H,1-6H2,(H,15,17)(H,18,19)
InChIKeyZUTBGWKNEFOVAF-UHFFFAOYSA-N
XLogP0.27
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 154843947
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 155954311
2-[3-[[1-(fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 141149207
2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
CID 138028609
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504
2-(1,3-thiazol-4-yl)acetohydrazide
CID 53297918

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid (CID 154867067) is 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NC(=O)Cc2cscn2)C1=O.
What is the InChIKey of 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid?
The InChIKey is ZUTBGWKNEFOVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-11(5-9-7-21-8-14-9)15-10-3-1-2-4-16(13(10)20)6-12(18)19/h7-8,10H,1-6H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid?
2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid is sourced from PubChem (CID 154867067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).