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

C22H24N2O3S2 — CID 55890708

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCOCCOc1cc(C)ccc1NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C22H24N2O3S2/c1-15-4-9-20(21(12-15)27-11-10-26-3)24-22(25)17-5-7-19(8-6-17)29-14-18-13-28-16(2)23-18/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,25)
InChIKeyMLLYTVRFGTWZKV-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.33
Rot. Bonds9

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

N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55890708) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID55890708
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCOCCOc1cc(C)ccc1NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C22H24N2O3S2/c1-15-4-9-20(21(12-15)27-11-10-26-3)24-22(25)17-5-7-19(8-6-17)29-14-18-13-28-16(2)23-18/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,25)
InChIKeyMLLYTVRFGTWZKV-UHFFFAOYSA-N
XLogP5.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-[2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 33494848
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
N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 46467205
N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 86821843
2-(aminomethyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 119726889
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46512844
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 34314307
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 60934173

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55890708) is N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is COCCOc1cc(C)ccc1NC(=O)c1ccc(SCc2csc(C)n2)cc1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is MLLYTVRFGTWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-15-4-9-20(21(12-15)27-11-10-26-3)24-22(25)17-5-7-19(8-6-17)29-14-18-13-28-16(2)23-18/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 428.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55890708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).