N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide

C19H20N4O2S2 — CID 4751149

IUPACN-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-12-5-4-6-13(2)17(12)20-16(24)11-23(18-21-22-19(26)27-18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H,20,24)(H,22,26)
InChIKeyQSMXPGLITQSWIS-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.60
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide

N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide (PubChem CID 4751149) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
PubChem CID4751149
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-12-5-4-6-13(2)17(12)20-16(24)11-23(18-21-22-19(26)27-18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H,20,24)(H,22,26)
InChIKeyQSMXPGLITQSWIS-UHFFFAOYSA-N
XLogP4.60
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
CID 4751146
N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
CID 4750781
N-(2,6-dimethylphenyl)-2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]acetamide
CID 111122580
N-(2,6-dimethylphenyl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]acetamide
CID 26904107
1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
CID 23191708
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556286
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506001
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135003
2-[N-(1,3-benzothiazol-2-yl)-3-methoxyanilino]-N-(4-bromo-3-methylphenyl)acetamide
CID 4847324
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55471451
N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 8003988
2-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154731

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide (CID 4751149) is N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide is COc1ccc(N(CC(=O)Nc2c(C)cccc2C)c2n[nH]c(=S)s2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The InChIKey is QSMXPGLITQSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-12-5-4-6-13(2)17(12)20-16(24)11-23(18-21-22-19(26)27-18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H,20,24)(H,22,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(4-methoxy-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide is sourced from PubChem (CID 4751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).