N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C13H15N3O2S2 — CID 17415718

IUPACN-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nncs2)c1
InChIInChI=1S/C13H15N3O2S2/c1-10-3-2-4-11(7-10)18-6-5-14-12(17)8-19-13-16-15-9-20-13/h2-4,7,9H,5-6,8H2,1H3,(H,14,17)
InChIKeyYESSJFSBOSBBKI-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.13
Rot. Bonds7

About N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 17415718) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID17415718
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nncs2)c1
InChIInChI=1S/C13H15N3O2S2/c1-10-3-2-4-11(7-10)18-6-5-14-12(17)8-19-13-16-15-9-20-13/h2-4,7,9H,5-6,8H2,1H3,(H,14,17)
InChIKeyYESSJFSBOSBBKI-UHFFFAOYSA-N
XLogP2.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-[2-(4-chlorophenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749903
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40739118
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30079017
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810946
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40728436
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40772680
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 39803644
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46811169
N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27737850

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 17415718) is N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is Cc1cccc(OCCNC(=O)CSc2nncs2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is YESSJFSBOSBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-10-3-2-4-11(7-10)18-6-5-14-12(17)8-19-13-16-15-9-20-13/h2-4,7,9H,5-6,8H2,1H3,(H,14,17).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 309.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 17415718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).