N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide

C21H22N2O6S2 — CID 67489956

IUPACN-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCOCCOc1cc(NC(=O)c2ncc(C)s2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H22N2O6S2/c1-14-13-22-21(30-14)20(24)23-15-10-17(28-9-8-27-2)12-18(11-15)29-16-4-6-19(7-5-16)31(3,25)26/h4-7,10-13H,8-9H2,1-3H3,(H,23,24)
InChIKeyLUEXFHXCFOJWNQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.92
Rot. Bonds9

About N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide

N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 67489956) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
PubChem CID67489956
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC NameN-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCOCCOc1cc(NC(=O)c2ncc(C)s2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H22N2O6S2/c1-14-13-22-21(30-14)20(24)23-15-10-17(28-9-8-27-2)12-18(11-15)29-16-4-6-19(7-5-16)31(3,25)26/h4-7,10-13H,8-9H2,1-3H3,(H,23,24)
InChIKeyLUEXFHXCFOJWNQ-UHFFFAOYSA-N
XLogP3.92
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-hydroxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-1,3-thiazole-2-carboxamide
CID 67489958
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368
N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 87420234
2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
CID 76565047
acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 143606708
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
methyl (2S)-2-[3-(4-methylsulfonylphenoxy)-5-[(1-tritylimidazole-4-carbonyl)amino]phenoxy]propanoate
CID 59627778
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 59404938

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide (CID 67489956) is N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide is COCCOc1cc(NC(=O)c2ncc(C)s2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is LUEXFHXCFOJWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-14-13-22-21(30-14)20(24)23-15-10-17(28-9-8-27-2)12-18(11-15)29-16-4-6-19(7-5-16)31(3,25)26/h4-7,10-13H,8-9H2,1-3H3,(H,23,24).
What are the key properties of N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide?
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 67489956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).