2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C12H9ClF3N3O2S — CID 2097460

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)no1
InChIInChI=1S/C12H9ClF3N3O2S/c1-6-2-9(19-21-6)18-10(20)5-22-11-8(13)3-7(4-17-11)12(14,15)16/h2-4H,5H2,1H3,(H,18,19,20)
InChIKeyJHNFMWRBVYUNNV-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.78
Rot. Bonds4

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2097460) has the molecular formula C12H9ClF3N3O2S and a molecular weight of 351.74 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2097460
Molecular FormulaC12H9ClF3N3O2S
Molecular Weight351.74 g/mol
Exact Mass351.01
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)no1
InChIInChI=1S/C12H9ClF3N3O2S/c1-6-2-9(19-21-6)18-10(20)5-22-11-8(13)3-7(4-17-11)12(14,15)16/h2-4H,5H2,1H3,(H,18,19,20)
InChIKeyJHNFMWRBVYUNNV-UHFFFAOYSA-N
XLogP3.78
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2097460) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)no1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is JHNFMWRBVYUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2S/c1-6-2-9(19-21-6)18-10(20)5-22-11-8(13)3-7(4-17-11)12(14,15)16/h2-4H,5H2,1H3,(H,18,19,20).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 351.74 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2097460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).