(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide

C15H19N3O2S2 — CID 2218642

IUPAC(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1nnc(SCCOC)s1)c1ccccc1
InChIInChI=1S/C15H19N3O2S2/c1-3-12(11-7-5-4-6-8-11)13(19)16-14-17-18-15(22-14)21-10-9-20-2/h4-8,12H,3,9-10H2,1-2H3,(H,16,17,19)/t12-/m1/s1
InChIKeyQNMDFIVSHZBYKB-GFCCVEGCSA-N
MW337.47 g/mol
LogP3.41
Rot. Bonds8

About (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide

(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (PubChem CID 2218642) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
PubChem CID2218642
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1nnc(SCCOC)s1)c1ccccc1
InChIInChI=1S/C15H19N3O2S2/c1-3-12(11-7-5-4-6-8-11)13(19)16-14-17-18-15(22-14)21-10-9-20-2/h4-8,12H,3,9-10H2,1-2H3,(H,16,17,19)/t12-/m1/s1
InChIKeyQNMDFIVSHZBYKB-GFCCVEGCSA-N
XLogP3.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
(2S)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 7263166
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 26205265
(2S)-3-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide
CID 129199722
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2972072
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 16850033
N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 22518004

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (CID 2218642) is (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1nnc(SCCOC)s1)c1ccccc1.
What is the InChIKey of (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The InChIKey is QNMDFIVSHZBYKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-3-12(11-7-5-4-6-8-11)13(19)16-14-17-18-15(22-14)21-10-9-20-2/h4-8,12H,3,9-10H2,1-2H3,(H,16,17,19)/t12-/m1/s1.
What are the key properties of (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide has a molecular weight of 337.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 2218642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).