(5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C14H13FN4O2S2 — CID 51873737

IUPAC(5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)s1
InChIInChI=1S/C14H13FN4O2S2/c1-2-22-14-18-17-13(23-14)16-12(20)11-7-10(19-21-11)8-4-3-5-9(15)6-8/h3-6,11H,2,7H2,1H3,(H,16,17,20)/t11-/m1/s1
InChIKeyCVJRMOIXHNGKRB-LLVKDONJSA-N
MW352.42 g/mol
LogP2.92
Rot. Bonds5

About (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51873737) has the molecular formula C14H13FN4O2S2 and a molecular weight of 352.42 g/mol. Its IUPAC name is (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51873737
Molecular FormulaC14H13FN4O2S2
Molecular Weight352.42 g/mol
Exact Mass352.05
IUPAC Name(5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)s1
InChIInChI=1S/C14H13FN4O2S2/c1-2-22-14-18-17-13(23-14)16-12(20)11-7-10(19-21-11)8-4-3-5-9(15)6-8/h3-6,11H,2,7H2,1H3,(H,16,17,20)/t11-/m1/s1
InChIKeyCVJRMOIXHNGKRB-LLVKDONJSA-N
XLogP2.92
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.92
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

(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
N-(5-chloro-2-methylphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427536
3-(3-fluorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071660
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
3-(3-fluorophenyl)-N-(5-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028518
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
(5R)-3-(3-fluorophenyl)-N-(2-prop-2-enylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51726167
methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
CID 51873768
3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071810
3-(3-fluorophenyl)-N-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51128349

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 51873737) is (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCSc1nnc(NC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)s1.
What is the InChIKey of (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CVJRMOIXHNGKRB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13FN4O2S2/c1-2-22-14-18-17-13(23-14)16-12(20)11-7-10(19-21-11)8-4-3-5-9(15)6-8/h3-6,11H,2,7H2,1H3,(H,16,17,20)/t11-/m1/s1.
What are the key properties of (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51873737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).