N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide

C14H17N3O2S2 — CID 3000041

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
SMILESCCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1
InChIInChI=1S/C14H17N3O2S2/c1-3-11(19-10-8-6-5-7-9-10)12(18)15-13-16-17-14(21-13)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyLSHMVNLJPZFLFR-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.45
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide (PubChem CID 3000041) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
PubChem CID3000041
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
SMILESCCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1
InChIInChI=1S/C14H17N3O2S2/c1-3-11(19-10-8-6-5-7-9-10)12(18)15-13-16-17-14(21-13)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16,18)
InChIKeyLSHMVNLJPZFLFR-UHFFFAOYSA-N
XLogP3.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 729595
2-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2102404
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 4799259
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 2852882
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide
CID 3148068
2-Methoxy-N-(5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 652594
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 811240
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-phenoxypropanamide
CID 2932483
2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2948040
2-Phenoxy-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]propanamide
CID 22517522
2-(4-chlorophenoxy)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 903168
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 2973785

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide (CID 3000041) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide is CCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
The InChIKey is LSHMVNLJPZFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-3-11(19-10-8-6-5-7-9-10)12(18)15-13-16-17-14(21-13)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide has a molecular weight of 323.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide is sourced from PubChem (CID 3000041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).