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

C14H17N3O2S2 — CID 842074

IUPAC(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
SMILESCCSc1nnc(NC(=O)[C@@H](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)/t11-/m1/s1
InChIKeyLSHMVNLJPZFLFR-LLVKDONJSA-N
MW323.44 g/mol
LogP3.45
Rot. Bonds7

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

(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide (PubChem CID 842074) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide.

Molecular Properties

Compound Name(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
PubChem CID842074
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
SMILESCCSc1nnc(NC(=O)[C@@H](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)/t11-/m1/s1
InChIKeyLSHMVNLJPZFLFR-LLVKDONJSA-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

(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
CID 100633655
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 7263150
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
CID 18864548
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
2-phenoxy-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17321307

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
The IUPAC name of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide (CID 842074) is (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
The canonical SMILES for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide is CCSc1nnc(NC(=O)[C@@H](CC)Oc2ccccc2)s1.
What is the InChIKey of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
The InChIKey is LSHMVNLJPZFLFR-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide?
(2R)-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 (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide is sourced from PubChem (CID 842074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).