N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline

C21H16F2N4OS — CID 145239313

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline
SMILESFC(F)c1nnc(-c2ccc(CN(Sc3cccnc3)c3ccccc3)cc2)o1
InChIInChI=1S/C21H16F2N4OS/c22-19(23)21-26-25-20(28-21)16-10-8-15(9-11-16)14-27(17-5-2-1-3-6-17)29-18-7-4-12-24-13-18/h1-13,19H,14H2
InChIKeySCIWHSPXRHGKOG-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.78
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline (PubChem CID 145239313) has the molecular formula C21H16F2N4OS and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline
PubChem CID145239313
Molecular FormulaC21H16F2N4OS
Molecular Weight410.45 g/mol
Exact Mass410.10
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline
SMILESFC(F)c1nnc(-c2ccc(CN(Sc3cccnc3)c3ccccc3)cc2)o1
InChIInChI=1S/C21H16F2N4OS/c22-19(23)21-26-25-20(28-21)16-10-8-15(9-11-16)14-27(17-5-2-1-3-6-17)29-18-7-4-12-24-13-18/h1-13,19H,14H2
InChIKeySCIWHSPXRHGKOG-UHFFFAOYSA-N
XLogP5.78
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylcarbamate
CID 140894046
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline
CID 145239059
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
(3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide
CID 126508807
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-3-sulfinamide
CID 145239040
2-(diethylamino)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfonamide
CID 126505912
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide
CID 145239809
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanesulfinamide
CID 145238761
2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide
CID 145238643
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane
CID 145238534
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline
CID 145238557

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline (CID 145239313) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline is FC(F)c1nnc(-c2ccc(CN(Sc3cccnc3)c3ccccc3)cc2)o1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline?
The InChIKey is SCIWHSPXRHGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4OS/c22-19(23)21-26-25-20(28-21)16-10-8-15(9-11-16)14-27(17-5-2-1-3-6-17)29-18-7-4-12-24-13-18/h1-13,19H,14H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline has a molecular weight of 410.45 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline is sourced from PubChem (CID 145239313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).