N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride

C16H20ClN3O2S2 — CID 119500918

IUPACN-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1.Cl
InChIInChI=1S/C16H19N3O2S2.ClH/c1-17-8-9-18-16(21)12-4-6-13(7-5-12)19-14(20)11-23-15-3-2-10-22-15;/h2-7,10,17H,8-9,11H2,1H3,(H,18,21)(H,19,20);1H
InChIKeyJQXYXKQBXKWHDI-UHFFFAOYSA-N
MW385.94 g/mol
LogP2.85
Rot. Bonds8

About N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride

N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride (PubChem CID 119500918) has the molecular formula C16H20ClN3O2S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride
PubChem CID119500918
Molecular FormulaC16H20ClN3O2S2
Molecular Weight385.94 g/mol
Exact Mass385.07
IUPAC NameN-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1.Cl
InChIInChI=1S/C16H19N3O2S2.ClH/c1-17-8-9-18-16(21)12-4-6-13(7-5-12)19-14(20)11-23-15-3-2-10-22-15;/h2-7,10,17H,8-9,11H2,1H3,(H,18,21)(H,19,20);1H
InChIKeyJQXYXKQBXKWHDI-UHFFFAOYSA-N
XLogP2.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-ethylbutyl)-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
CID 119640623
N-(4-ethylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 23803925
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
CID 119606296
N-(4-bromophenyl)-2-thiophen-2-ylsulfanylacetamide
CID 3334524
N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
CID 146146001
N-(2-methylpiperidin-3-yl)-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120576394
N-(3-methylpiperidin-4-yl)-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120557228
N-[4-[3-(methylamino)piperidine-1-carbonyl]phenyl]-2-thiophen-2-ylsulfanylacetamide;hydrochloride
CID 119488912
N-[4-(2-methoxyphenoxy)phenyl]-2-thiophen-2-ylsulfanylacetamide
CID 43066844
N-[4-(2,3-dimethylpiperazine-1-carbonyl)phenyl]-2-thiophen-2-ylsulfanylacetamide;hydrochloride
CID 120571931
N-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]-2-thiophen-2-ylsulfanylacetamide;hydrochloride
CID 120808098
2-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 43358292

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride (CID 119500918) is N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride is CNCCNC(=O)c1ccc(NC(=O)CSc2cccs2)cc1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride?
The InChIKey is JQXYXKQBXKWHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2.ClH/c1-17-8-9-18-16(21)12-4-6-13(7-5-12)19-14(20)11-23-15-3-2-10-22-15;/h2-7,10,17H,8-9,11H2,1H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride?
N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide;hydrochloride is sourced from PubChem (CID 119500918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).