2-acetamido-N-cycloheptyl-3-sulfanylpropanamide

C12H22N2O2S — CID 107769078

IUPAC2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NC1CCCCCC1
InChIInChI=1S/C12H22N2O2S/c1-9(15)13-11(8-17)12(16)14-10-6-4-2-3-5-7-10/h10-11,17H,2-8H2,1H3,(H,13,15)(H,14,16)
InChIKeyZGNNEGONUFFUIU-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.26
Rot. Bonds4

About 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide

2-acetamido-N-cycloheptyl-3-sulfanylpropanamide (PubChem CID 107769078) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
PubChem CID107769078
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NC1CCCCCC1
InChIInChI=1S/C12H22N2O2S/c1-9(15)13-11(8-17)12(16)14-10-6-4-2-3-5-7-10/h10-11,17H,2-8H2,1H3,(H,13,15)(H,14,16)
InChIKeyZGNNEGONUFFUIU-UHFFFAOYSA-N
XLogP1.26
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(4-propylcyclohexyl)-3-sulfanylpropanamide
CID 107769292
2-acetamido-N-(2-methylcyclopentyl)-3-sulfanylpropanamide
CID 107769536
(2S)-2-acetamido-N-cyclooctyl-2-cyclopentylacetamide
CID 94491136
2-acetamido-N-(2,3-dimethylcyclohexyl)-3-sulfanylpropanamide
CID 107769000
(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide
CID 121472001
2-acetamido-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
CID 107769746
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775759
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
2-acetamido-3-sulfanyl-N-[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 154007040
2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 86272195

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide (CID 107769078) is 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NC1CCCCCC1.
What is the InChIKey of 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide?
The InChIKey is ZGNNEGONUFFUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9(15)13-11(8-17)12(16)14-10-6-4-2-3-5-7-10/h10-11,17H,2-8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide?
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide has a molecular weight of 258.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-cycloheptyl-3-sulfanylpropanamide is sourced from PubChem (CID 107769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).