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

C21H21Cl2N3OS — CID 78788127

IUPAC2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CN(C)Cc3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C21H21Cl2N3OS/c1-14-3-6-16(7-4-14)24-20(27)10-21-25-17(13-28-21)12-26(2)11-15-5-8-18(22)19(23)9-15/h3-9,13H,10-12H2,1-2H3,(H,24,27)
InChIKeyRYKQIZRNILSVFG-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.57
Rot. Bonds7

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

2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 78788127) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID78788127
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CN(C)Cc3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C21H21Cl2N3OS/c1-14-3-6-16(7-4-14)24-20(27)10-21-25-17(13-28-21)12-26(2)11-15-5-8-18(22)19(23)9-15/h3-9,13H,10-12H2,1-2H3,(H,24,27)
InChIKeyRYKQIZRNILSVFG-UHFFFAOYSA-N
XLogP5.57
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 ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78787788
2-[4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8780612
N-(4-methylphenyl)-2-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78845857
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 119913071
2-[4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9169453
2-[4-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496598
N-(4-methylphenyl)-2-[4-[[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 9036017
2-(3,4-dichlorophenyl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 7925219
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 43244296
2-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 2672755
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962915
2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 110386782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 78788127) is 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CN(C)Cc3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is RYKQIZRNILSVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/c1-14-3-6-16(7-4-14)24-20(27)10-21-25-17(13-28-21)12-26(2)11-15-5-8-18(22)19(23)9-15/h3-9,13H,10-12H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 434.39 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 78788127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).