N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C17H23N3O2S3 — CID 9341593

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCSc1nnc(SCC(=O)NCCOc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C17H23N3O2S3/c1-17(2,3)12-5-7-13(8-6-12)22-10-9-18-14(21)11-24-16-20-19-15(23-4)25-16/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyHRIVORWHLCUAAO-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.84
Rot. Bonds8

About N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 9341593) has the molecular formula C17H23N3O2S3 and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID9341593
Molecular FormulaC17H23N3O2S3
Molecular Weight397.59 g/mol
Exact Mass397.10
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCSc1nnc(SCC(=O)NCCOc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C17H23N3O2S3/c1-17(2,3)12-5-7-13(8-6-12)22-10-9-18-14(21)11-24-16-20-19-15(23-4)25-16/h5-8H,9-11H2,1-4H3,(H,18,21)
InChIKeyHRIVORWHLCUAAO-UHFFFAOYSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30932888
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581995
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55373048
N-[2-(3-methylphenoxy)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51184240
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
CID 8581544
N-[2-(4-chlorophenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749903
N-[2-(4-tert-butylphenoxy)ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 8598220
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40739118
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24520693
N-[5-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 4587943
2-[[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24574236

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 9341593) is N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CSc1nnc(SCC(=O)NCCOc2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is HRIVORWHLCUAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S3/c1-17(2,3)12-5-7-13(8-6-12)22-10-9-18-14(21)11-24-16-20-19-15(23-4)25-16/h5-8H,9-11H2,1-4H3,(H,18,21).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 397.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).