N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C19H20N4O2S2 — CID 46596252

IUPACN-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCCOc3ccc(C)cc3)s2)c1
InChIInChI=1S/C19H20N4O2S2/c1-13-6-8-17(9-7-13)25-10-11-26-19-23-22-18(27-19)21-16-5-3-4-15(12-16)20-14(2)24/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyFCFRSFNJVGRILW-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.72
Rot. Bonds8

About N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 46596252) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
PubChem CID46596252
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCCOc3ccc(C)cc3)s2)c1
InChIInChI=1S/C19H20N4O2S2/c1-13-6-8-17(9-7-13)25-10-11-26-19-23-22-18(27-19)21-16-5-3-4-15(12-16)20-14(2)24/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyFCFRSFNJVGRILW-UHFFFAOYSA-N
XLogP4.72
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-[3-(4-methoxyphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570782
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 7503610
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592
2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56529602
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46575698
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833612
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 46596252) is N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCCOc3ccc(C)cc3)s2)c1.
What is the InChIKey of N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The InChIKey is FCFRSFNJVGRILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-13-6-8-17(9-7-13)25-10-11-26-19-23-22-18(27-19)21-16-5-3-4-15(12-16)20-14(2)24/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).