2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide

C21H21ClN2O3S — CID 55654397

IUPAC2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCN(CCCOc1ccccc1)C(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O3S/c1-24(12-5-13-26-17-6-3-2-4-7-17)21(25)19-15-28-20(23-19)14-27-18-10-8-16(22)9-11-18/h2-4,6-11,15H,5,12-14H2,1H3
InChIKeyYWVDLTOOCGLXPJ-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.92
Rot. Bonds9

About 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide

2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 55654397) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID55654397
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCN(CCCOc1ccccc1)C(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O3S/c1-24(12-5-13-26-17-6-3-2-4-7-17)21(25)19-15-28-20(23-19)14-27-18-10-8-16(22)9-11-18/h2-4,6-11,15H,5,12-14H2,1H3
InChIKeyYWVDLTOOCGLXPJ-UHFFFAOYSA-N
XLogP4.92
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenoxy)methyl]-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 46536356
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119739739
2-[(4-chlorophenoxy)methyl]-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 55953733
2-[(4-chlorophenoxy)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 55538672
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623568
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534
methyl 2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580661
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
2-[(4-chlorophenoxy)methyl]-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 56509311
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
2-(2-aminoethyl)-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120626193

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide (CID 55654397) is 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide is CN(CCCOc1ccccc1)C(=O)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YWVDLTOOCGLXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-24(12-5-13-26-17-6-3-2-4-7-17)21(25)19-15-28-20(23-19)14-27-18-10-8-16(22)9-11-18/h2-4,6-11,15H,5,12-14H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).