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

C18H17FN4O2S2 — CID 8967891

IUPACN-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)s2)c1
InChIInChI=1S/C18H17FN4O2S2/c1-11-6-7-13(9-15(11)19)20-16(24)10-26-18-23-22-17(27-18)21-12-4-3-5-14(8-12)25-2/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyZUEPYHJTPVWFKP-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.47
Rot. Bonds7

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

N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 8967891) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID8967891
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)s2)c1
InChIInChI=1S/C18H17FN4O2S2/c1-11-6-7-13(9-15(11)19)20-16(24)10-26-18-23-22-17(27-18)21-12-4-3-5-14(8-12)25-2/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyZUEPYHJTPVWFKP-UHFFFAOYSA-N
XLogP4.47
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41297615
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
N-(3,4-difluorophenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4851637
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-[(2-fluorophenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8970026
N-(2,4-dichlorophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518912

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 8967891) is N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)s2)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZUEPYHJTPVWFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-11-6-7-13(9-15(11)19)20-16(24)10-26-18-23-22-17(27-18)21-12-4-3-5-14(8-12)25-2/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 404.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 8967891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).