4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide

C20H26N2O2S — CID 51120549

IUPAC4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C20H26N2O2S/c1-4-19(23)22-18(11-12-25-3)20(24)21-14(2)16-10-9-15-7-5-6-8-17(15)13-16/h5-10,13-14,18H,4,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMXGLUMOFUQEJSP-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.66
Rot. Bonds8

About 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide

4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide (PubChem CID 51120549) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide
PubChem CID51120549
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C20H26N2O2S/c1-4-19(23)22-18(11-12-25-3)20(24)21-14(2)16-10-9-15-7-5-6-8-17(15)13-16/h5-10,13-14,18H,4,11-12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMXGLUMOFUQEJSP-UHFFFAOYSA-N
XLogP3.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[4-methylsulfanyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 112762264
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
2-amino-3-methyl-N-(1-naphthalen-2-ylethyl)pentanamide
CID 119685967
N-[(1R)-1-naphthalen-2-ylethyl]-2,2-diphenylacetamide
CID 7899729
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
N-[(1R)-1-naphthalen-2-ylethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279417
N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 78811549
3-methyl-N-(1-naphthalen-2-ylethyl)but-3-enamide
CID 145167026
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314
N-[(1R)-1-naphthalen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 7733632

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide?
The IUPAC name of 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide (CID 51120549) is 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide.
What is the SMILES notation for 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide?
The canonical SMILES for 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide is CCC(=O)NC(CCSC)C(=O)NC(C)c1ccc2ccccc2c1.
What is the InChIKey of 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide?
The InChIKey is MXGLUMOFUQEJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-4-19(23)22-18(11-12-25-3)20(24)21-14(2)16-10-9-15-7-5-6-8-17(15)13-16/h5-10,13-14,18H,4,11-12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide?
4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide has a molecular weight of 358.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide is sourced from PubChem (CID 51120549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).