2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

C21H21ClN2O2S — CID 55918744

IUPAC2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1cccc(N(C)C(=O)c2sc(COc3ccc(Cl)cc3)nc2C)c1C
InChIInChI=1S/C21H21ClN2O2S/c1-13-6-5-7-18(14(13)2)24(4)21(25)20-15(3)23-19(27-20)12-26-17-10-8-16(22)9-11-17/h5-11H,12H2,1-4H3
InChIKeyFYCDRIWGKUJLME-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.58
Rot. Bonds5

About 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 55918744) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID55918744
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1cccc(N(C)C(=O)c2sc(COc3ccc(Cl)cc3)nc2C)c1C
InChIInChI=1S/C21H21ClN2O2S/c1-13-6-5-7-18(14(13)2)24(4)21(25)20-15(3)23-19(27-20)12-26-17-10-8-16(22)9-11-17/h5-11H,12H2,1-4H3
InChIKeyFYCDRIWGKUJLME-UHFFFAOYSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189229
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
CID 119191212
2-[(4-chlorophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55446004
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 155946449
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
N,4-dimethyl-2-[(4-methylphenoxy)methyl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 18114084
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 55447780
2-[(4-chlorophenoxy)methyl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55797096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 55918744) is 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1cccc(N(C)C(=O)c2sc(COc3ccc(Cl)cc3)nc2C)c1C.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is FYCDRIWGKUJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-13-6-5-7-18(14(13)2)24(4)21(25)20-15(3)23-19(27-20)12-26-17-10-8-16(22)9-11-17/h5-11H,12H2,1-4H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55918744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).