N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide

C13H19N3O2S — CID 54925110

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C13H19N3O2S/c1-15-8-4-7-13(18)16-10-5-2-3-6-11(10)19-9-12(14)17/h2-3,5-6,15H,4,7-9H2,1H3,(H2,14,17)(H,16,18)
InChIKeyCIYLCFBHPQYKPK-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.20
Rot. Bonds8

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide (PubChem CID 54925110) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
PubChem CID54925110
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C13H19N3O2S/c1-15-8-4-7-13(18)16-10-5-2-3-6-11(10)19-9-12(14)17/h2-3,5-6,15H,4,7-9H2,1H3,(H2,14,17)(H,16,18)
InChIKeyCIYLCFBHPQYKPK-UHFFFAOYSA-N
XLogP1.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(2-fluorophenyl)propanamide
CID 78810399
N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
CID 99849859
2-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119673012
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 78810130
N-(2-cyclopentylsulfanylphenyl)-4-(methylamino)butanamide
CID 60841702
2-[2-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]sulfanylacetamide
CID 27015578
4-(methylamino)-N-(2-propan-2-ylphenyl)butanamide
CID 54924530
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(2-ethoxyphenyl)propanamide
CID 55388712

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide (CID 54925110) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide?
The InChIKey is CIYLCFBHPQYKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15-8-4-7-13(18)16-10-5-2-3-6-11(10)19-9-12(14)17/h2-3,5-6,15H,4,7-9H2,1H3,(H2,14,17)(H,16,18).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide has a molecular weight of 281.38 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 54925110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).