N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C21H22N2O2S2 — CID 86821843

IUPACN-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCCOCc1ccccc1NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-3-25-12-17-6-4-5-7-20(17)23-21(24)16-8-10-19(11-9-16)27-14-18-13-26-15(2)22-18/h4-11,13H,3,12,14H2,1-2H3,(H,23,24)
InChIKeyPFKNVYOMJOQHER-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.53
Rot. Bonds8

About N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 86821843) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID86821843
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCCOCc1ccccc1NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C21H22N2O2S2/c1-3-25-12-17-6-4-5-7-20(17)23-21(24)16-8-10-19(11-9-16)27-14-18-13-26-15(2)22-18/h4-11,13H,3,12,14H2,1-2H3,(H,23,24)
InChIKeyPFKNVYOMJOQHER-UHFFFAOYSA-N
XLogP5.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 42112455
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46467205
N-(1,3-benzothiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24625322
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55890708
N-(1H-benzimidazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624866
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
N-[5-chloro-2-(dimethylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512490
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 74649315
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
N-[1-(2-methoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 43042445

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 86821843) is N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is CCOCc1ccccc1NC(=O)c1ccc(SCc2csc(C)n2)cc1.
What is the InChIKey of N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is PFKNVYOMJOQHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-3-25-12-17-6-4-5-7-20(17)23-21(24)16-8-10-19(11-9-16)27-14-18-13-26-15(2)22-18/h4-11,13H,3,12,14H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 398.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 86821843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).