1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid

C11H16N2O3S — CID 64559185

IUPAC1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid
SMILESN#CCSCC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C11H16N2O3S/c12-5-7-17-8-10(14)13-6-3-1-2-4-9(13)11(15)16/h9H,1-4,6-8H2,(H,15,16)
InChIKeyNQPAMYZNDYVENT-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.10
Rot. Bonds4

About 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid

1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid (PubChem CID 64559185) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid
PubChem CID64559185
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid
SMILESN#CCSCC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C11H16N2O3S/c12-5-7-17-8-10(14)13-6-3-1-2-4-9(13)11(15)16/h9H,1-4,6-8H2,(H,15,16)
InChIKeyNQPAMYZNDYVENT-UHFFFAOYSA-N
XLogP1.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
CID 62216603
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
(2S)-1-(2-phosphonoacetyl)piperidine-2-carboxylic acid
CID 67943687
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-(2-pyrrolidin-1-ylacetyl)piperidine-2-carboxylic acid
CID 68753456
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
1-(2-piperidin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 82041542
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid (CID 64559185) is 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid is N#CCSCC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid?
The InChIKey is NQPAMYZNDYVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-5-7-17-8-10(14)13-6-3-1-2-4-9(13)11(15)16/h9H,1-4,6-8H2,(H,15,16).
What are the key properties of 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid?
1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64559185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).