N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C14H14F3N3O2S — CID 86822400

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1nc(CNC(=O)CSc2ccc(C(F)(F)F)cn2)oc1C
InChIInChI=1S/C14H14F3N3O2S/c1-8-9(2)22-12(20-8)6-18-11(21)7-23-13-4-3-10(5-19-13)14(15,16)17/h3-5H,6-7H2,1-2H3,(H,18,21)
InChIKeyLDBXYUKMEGTHAG-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.11
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 86822400) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID86822400
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1nc(CNC(=O)CSc2ccc(C(F)(F)F)cn2)oc1C
InChIInChI=1S/C14H14F3N3O2S/c1-8-9(2)22-12(20-8)6-18-11(21)7-23-13-4-3-10(5-19-13)14(15,16)17/h3-5H,6-7H2,1-2H3,(H,18,21)
InChIKeyLDBXYUKMEGTHAG-UHFFFAOYSA-N
XLogP3.11
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 86822400) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is Cc1nc(CNC(=O)CSc2ccc(C(F)(F)F)cn2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is LDBXYUKMEGTHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-8-9(2)22-12(20-8)6-18-11(21)7-23-13-4-3-10(5-19-13)14(15,16)17/h3-5H,6-7H2,1-2H3,(H,18,21).
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 345.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 86822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).