N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide

C21H23N3O3S2 — CID 16806809

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccccc3C)ns2)cc1OC
InChIInChI=1S/C21H23N3O3S2/c1-14-6-4-5-7-16(14)20-23-21(29-24-20)28-13-19(25)22-11-10-15-8-9-17(26-2)18(12-15)27-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyWRAYVGYTRBHRTP-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.98
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 16806809) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID16806809
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccccc3C)ns2)cc1OC
InChIInChI=1S/C21H23N3O3S2/c1-14-6-4-5-7-16(14)20-23-21(29-24-20)28-13-19(25)22-11-10-15-8-9-17(26-2)18(12-15)27-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyWRAYVGYTRBHRTP-UHFFFAOYSA-N
XLogP3.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1134565
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493426
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 51434857
N-(4-acetylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 7119405
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 23800629
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942573
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40685064
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664714

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 16806809) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3C)ns2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is WRAYVGYTRBHRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14-6-4-5-7-16(14)20-23-21(29-24-20)28-13-19(25)22-11-10-15-8-9-17(26-2)18(12-15)27-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 16806809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).