N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide

C19H17Cl2N3O2S — CID 2239829

IUPACN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C19H17Cl2N3O2S/c1-26-14-5-3-13(4-6-14)22-11-18(25)24-19-23-10-15(27-19)8-12-2-7-16(20)17(21)9-12/h2-7,9-10,22H,8,11H2,1H3,(H,23,24,25)
InChIKeyVLFDRAKHPQYJGI-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.10
Rot. Bonds7

About N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide (PubChem CID 2239829) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide
PubChem CID2239829
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide
SMILESCOc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C19H17Cl2N3O2S/c1-26-14-5-3-13(4-6-14)22-11-18(25)24-19-23-10-15(27-19)8-12-2-7-16(20)17(21)9-12/h2-7,9-10,22H,8,11H2,1H3,(H,23,24,25)
InChIKeyVLFDRAKHPQYJGI-UHFFFAOYSA-N
XLogP5.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-Methoxy-phenyl)-N-(phenethylcarbamoyl-methyl)-N'-thiazol-2-yl-succinamide
CID 3205265
2-[3-[(4-Chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]acetamide
CID 68019910
2-[3-[(4-Chlorophenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]acetic acid
CID 68020098
Ethyl 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 68020595
2-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 68020623
2-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-methylacetamide
CID 68020634
2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 118945728
2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-methylacetamide
CID 130279142
N-[5-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 4527015
THP-1/MV-4-11 against-1
CID 172653543
4-(4-chlorophenyl)-N-[5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 178296115
4-(4-chlorophenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 178301274

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide (CID 2239829) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide is COc1ccc(NCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide?
The InChIKey is VLFDRAKHPQYJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-26-14-5-3-13(4-6-14)22-11-18(25)24-19-23-10-15(27-19)8-12-2-7-16(20)17(21)9-12/h2-7,9-10,22H,8,11H2,1H3,(H,23,24,25).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide?
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide has a molecular weight of 422.34 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyanilino)acetamide is sourced from PubChem (CID 2239829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).