N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H19Cl2N3O3S — CID 55546254

IUPACN-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O3S/c1-13-19(30-18(26-13)12-29-17-8-6-16(23)7-9-17)21(28)25-11-10-24-20(27)14-2-4-15(22)5-3-14/h2-9H,10-12H2,1H3,(H,24,27)(H,25,28)
InChIKeyWXOSKIKNWKXRHH-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.50
Rot. Bonds8

About N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55546254) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55546254
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O3S/c1-13-19(30-18(26-13)12-29-17-8-6-16(23)7-9-17)21(28)25-11-10-24-20(27)14-2-4-15(22)5-3-14/h2-9H,10-12H2,1H3,(H,24,27)(H,25,28)
InChIKeyWXOSKIKNWKXRHH-UHFFFAOYSA-N
XLogP4.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
2-ethyl-N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49328580
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720156
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 52658941
N-[2-(dimethylamino)ethyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753393
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 112826458
2-[(4-chlorophenoxy)methyl]-N-cyclopropyl-4-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 46565894
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
2-[(4-chlorophenoxy)methyl]-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55654256
4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936080
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55546254) is N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is WXOSKIKNWKXRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-13-19(30-18(26-13)12-29-17-8-6-16(23)7-9-17)21(28)25-11-10-24-20(27)14-2-4-15(22)5-3-14/h2-9H,10-12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55546254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).