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

C20H22N4O2S2 — CID 40739118

IUPAC2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NCCOc3cccc(C)c3)s2)c1
InChIInChI=1S/C20H22N4O2S2/c1-14-5-3-7-16(11-14)22-19-23-24-20(28-19)27-13-18(25)21-9-10-26-17-8-4-6-15(2)12-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyHVGLAVZFGJDRJB-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.19
Rot. Bonds9

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

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 40739118) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID40739118
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NCCOc3cccc(C)c3)s2)c1
InChIInChI=1S/C20H22N4O2S2/c1-14-5-3-7-16(11-14)22-19-23-24-20(28-19)27-13-18(25)21-9-10-26-17-8-4-6-15(2)12-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyHVGLAVZFGJDRJB-UHFFFAOYSA-N
XLogP4.19
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.19
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-[2-(3-methylphenoxy)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51184240
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30079017
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24520693
ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
CID 2409241
N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 17415718
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7378110
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810946
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
N-(3-ethoxypropyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17406991
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 40739118) is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)NCCOc3cccc(C)c3)s2)c1.
What is the InChIKey of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is HVGLAVZFGJDRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-14-5-3-7-16(11-14)22-19-23-24-20(28-19)27-13-18(25)21-9-10-26-17-8-4-6-15(2)12-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 414.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 40739118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).