2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C21H21Cl2N3OS — CID 56541064

IUPAC2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)CC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C21H21Cl2N3OS/c1-14(17-9-8-16(22)12-18(17)23)26(2)13-19(27)25-20(21-24-10-11-28-21)15-6-4-3-5-7-15/h3-12,14,20H,13H2,1-2H3,(H,25,27)
InChIKeyFWEPAKWSFLIOTL-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.35
Rot. Bonds7

About 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56541064) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID56541064
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)CC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C21H21Cl2N3OS/c1-14(17-9-8-16(22)12-18(17)23)26(2)13-19(27)25-20(21-24-10-11-28-21)15-6-4-3-5-7-15/h3-12,14,20H,13H2,1-2H3,(H,25,27)
InChIKeyFWEPAKWSFLIOTL-UHFFFAOYSA-N
XLogP5.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56541064) is 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is CC(c1ccc(Cl)cc1Cl)N(C)CC(=O)NC(c1ccccc1)c1nccs1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is FWEPAKWSFLIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/c1-14(17-9-8-16(22)12-18(17)23)26(2)13-19(27)25-20(21-24-10-11-28-21)15-6-4-3-5-7-15/h3-12,14,20H,13H2,1-2H3,(H,25,27).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 434.39 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56541064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).