4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide

C18H20F2N4O2S — CID 135989366

IUPAC4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide
SMILESCC1(C(F)(F)c2ccnc(C(N)=O)c2)S/C(=N/C2CC3CCC2C3)NC1=O
InChIInChI=1S/C18H20F2N4O2S/c1-17(18(19,20)11-4-5-22-13(8-11)14(21)25)15(26)24-16(27-17)23-12-7-9-2-3-10(12)6-9/h4-5,8-10,12H,2-3,6-7H2,1H3,(H2,21,25)(H,23,24,26)
InChIKeyBGXBVILCCVGTDZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.44
Rot. Bonds4

About 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide

4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide (PubChem CID 135989366) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide
PubChem CID135989366
Molecular FormulaC18H20F2N4O2S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide
SMILESCC1(C(F)(F)c2ccnc(C(N)=O)c2)S/C(=N/C2CC3CCC2C3)NC1=O
InChIInChI=1S/C18H20F2N4O2S/c1-17(18(19,20)11-4-5-22-13(8-11)14(21)25)15(26)24-16(27-17)23-12-7-9-2-3-10(12)6-9/h4-5,8-10,12H,2-3,6-7H2,1H3,(H2,21,25)(H,23,24,26)
InChIKeyBGXBVILCCVGTDZ-UHFFFAOYSA-N
XLogP2.44
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide (CID 135989366) is 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide is CC1(C(F)(F)c2ccnc(C(N)=O)c2)S/C(=N/C2CC3CCC2C3)NC1=O.
What is the InChIKey of 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide?
The InChIKey is BGXBVILCCVGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-17(18(19,20)11-4-5-22-13(8-11)14(21)25)15(26)24-16(27-17)23-12-7-9-2-3-10(12)6-9/h4-5,8-10,12H,2-3,6-7H2,1H3,(H2,21,25)(H,23,24,26).
What are the key properties of 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide?
4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-4-oxo-1,3-thiazolidin-5-yl]-difluoromethyl]pyridine-2-carboxamide is sourced from PubChem (CID 135989366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).