2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H25Cl2N3O2S2 — CID 25163768

IUPAC2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccs1)N(C)C
InChIInChI=1S/C20H25Cl2N3O2S2/c1-25(2)17(18-5-4-9-29-18)12-23-20(27)16(8-10-28-3)24-19(26)14-7-6-13(21)11-15(14)22/h4-7,9,11,16-17H,8,10,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyRBJXPZIEQISQNG-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.33
Rot. Bonds10

About 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 25163768) has the molecular formula C20H25Cl2N3O2S2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID25163768
Molecular FormulaC20H25Cl2N3O2S2
Molecular Weight474.48 g/mol
Exact Mass473.08
IUPAC Name2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccs1)N(C)C
InChIInChI=1S/C20H25Cl2N3O2S2/c1-25(2)17(18-5-4-9-29-18)12-23-20(27)16(8-10-28-3)24-19(26)14-7-6-13(21)11-15(14)22/h4-7,9,11,16-17H,8,10,12H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyRBJXPZIEQISQNG-UHFFFAOYSA-N
XLogP4.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856372
4-chloro-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 2732263
Dipeptidyl nitrile inhibitor, 22
CID 44224132
N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
2,4-dichloro-N-(6-oxo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)benzenecarboxamide
CID 4266221
2-(3,4-dichlorophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 4843549
2-chloro-N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 9507811
N-[1-(4-chlorophenyl)ethyl]-2-thiophenecarboxamide
CID 11838961
3-chloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 4035024
7-chloro-N-[2-(dimethylamino)ethyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623618
N-(2-((4-chlorophenyl)(phenyl)methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 24897002

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 25163768) is 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccs1)N(C)C.
What is the InChIKey of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RBJXPZIEQISQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S2/c1-25(2)17(18-5-4-9-29-18)12-23-20(27)16(8-10-28-3)24-19(26)14-7-6-13(21)11-15(14)22/h4-7,9,11,16-17H,8,10,12H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 474.48 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25163768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).