N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide

C22H15F3N4OS — CID 165402470

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1CN(C(=S)c1ccncc1)c1ccccc1
InChIInChI=1S/C22H15F3N4OS/c23-18-12-15(20-27-28-21(30-20)19(24)25)6-7-16(18)13-29(17-4-2-1-3-5-17)22(31)14-8-10-26-11-9-14/h1-12,19H,13H2
InChIKeyFKTYCKFHXXUGRL-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.59
Rot. Bonds6

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide (PubChem CID 165402470) has the molecular formula C22H15F3N4OS and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide
PubChem CID165402470
Molecular FormulaC22H15F3N4OS
Molecular Weight440.45 g/mol
Exact Mass440.09
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1CN(C(=S)c1ccncc1)c1ccccc1
InChIInChI=1S/C22H15F3N4OS/c23-18-12-15(20-27-28-21(30-20)19(24)25)6-7-16(18)13-29(17-4-2-1-3-5-17)22(31)14-8-10-26-11-9-14/h1-12,19H,13H2
InChIKeyFKTYCKFHXXUGRL-UHFFFAOYSA-N
XLogP5.59
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide (CID 165402470) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide is Fc1cc(-c2nnc(C(F)F)o2)ccc1CN(C(=S)c1ccncc1)c1ccccc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide?
The InChIKey is FKTYCKFHXXUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4OS/c23-18-12-15(20-27-28-21(30-20)19(24)25)6-7-16(18)13-29(17-4-2-1-3-5-17)22(31)14-8-10-26-11-9-14/h1-12,19H,13H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide has a molecular weight of 440.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide is sourced from PubChem (CID 165402470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).