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

C15H19N3O3S2 — CID 100633655

IUPAC(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
SMILESCCSc1nnc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)s1
InChIInChI=1S/C15H19N3O3S2/c1-4-12(21-11-8-6-7-10(9-11)20-3)13(19)16-14-17-18-15(23-14)22-5-2/h6-9,12H,4-5H2,1-3H3,(H,16,17,19)/t12-/m1/s1
InChIKeyGMLAPBSUNHVGIB-GFCCVEGCSA-N
MW353.47 g/mol
LogP3.45
Rot. Bonds8

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

(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide (PubChem CID 100633655) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide.

Molecular Properties

Compound Name(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
PubChem CID100633655
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide
SMILESCCSc1nnc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)s1
InChIInChI=1S/C15H19N3O3S2/c1-4-12(21-11-8-6-7-10(9-11)20-3)13(19)16-14-17-18-15(23-14)22-5-2/h6-9,12H,4-5H2,1-3H3,(H,16,17,19)/t12-/m1/s1
InChIKeyGMLAPBSUNHVGIB-GFCCVEGCSA-N
XLogP3.45
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenoxybutanamide
CID 842074
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
2-(4-methoxyphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133163990
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
(2S)-2-(4-methylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100724473
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
2-naphthalen-2-yloxy-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133199985
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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide?
The IUPAC name of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide (CID 100633655) is (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide.
What is the SMILES notation for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide?
The canonical SMILES for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide is CCSc1nnc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)s1.
What is the InChIKey of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide?
The InChIKey is GMLAPBSUNHVGIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-4-12(21-11-8-6-7-10(9-11)20-3)13(19)16-14-17-18-15(23-14)22-5-2/h6-9,12H,4-5H2,1-3H3,(H,16,17,19)/t12-/m1/s1.
What are the key properties of (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide?
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide has a molecular weight of 353.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenoxy)butanamide is sourced from PubChem (CID 100633655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).