2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C19H15F3N4O2S2 — CID 22331401

IUPAC2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H15F3N4O2S2/c1-3-14(17(27)25-16-7-10(2)28-26-16)30-18-11(9-23)12(19(20,21)22)8-13(24-18)15-5-4-6-29-15/h4-8,14H,3H2,1-2H3,(H,25,26,27)
InChIKeyFCMRLGFCMQLCJU-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.51
Rot. Bonds6

About 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 22331401) has the molecular formula C19H15F3N4O2S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID22331401
Molecular FormulaC19H15F3N4O2S2
Molecular Weight452.48 g/mol
Exact Mass452.06
IUPAC Name2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCC(Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1cc(C)on1
InChIInChI=1S/C19H15F3N4O2S2/c1-3-14(17(27)25-16-7-10(2)28-26-16)30-18-11(9-23)12(19(20,21)22)8-13(24-18)15-5-4-6-29-15/h4-8,14H,3H2,1-2H3,(H,25,26,27)
InChIKeyFCMRLGFCMQLCJU-UHFFFAOYSA-N
XLogP5.51
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methylisoxazol-3-yl)-2-(4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ylthio)acetamide
CID 656360
2-(3-Cyano-quinolin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 1433850
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2216801
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4046943
2-[(3-cyano-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005238
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 709545
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1235819
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2591156
N-(5-methylisoxazol-3-yl)-4-{[4-thien-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3245634
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2430340
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2672364
2-(3-cyano-6-pyridin-3-ylpyridin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 660561

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 22331401) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is FCMRLGFCMQLCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S2/c1-3-14(17(27)25-16-7-10(2)28-26-16)30-18-11(9-23)12(19(20,21)22)8-13(24-18)15-5-4-6-29-15/h4-8,14H,3H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 452.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 22331401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).