N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline

C19H18F2N4O2S — CID 145238557

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline
SMILESFC(F)c1nnc(-c2ccc(CN(SC3CCOC3)c3ccccc3)nc2)o1
InChIInChI=1S/C19H18F2N4O2S/c20-17(21)19-24-23-18(27-19)13-6-7-14(22-10-13)11-25(15-4-2-1-3-5-15)28-16-8-9-26-12-16/h1-7,10,16-17H,8-9,11-12H2
InChIKeyRJMQZUVWFBVFCQ-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.51
Rot. Bonds7

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline (PubChem CID 145238557) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline
PubChem CID145238557
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline
SMILESFC(F)c1nnc(-c2ccc(CN(SC3CCOC3)c3ccccc3)nc2)o1
InChIInChI=1S/C19H18F2N4O2S/c20-17(21)19-24-23-18(27-19)13-6-7-14(22-10-13)11-25(15-4-2-1-3-5-15)28-16-8-9-26-12-16/h1-7,10,16-17H,8-9,11-12H2
InChIKeyRJMQZUVWFBVFCQ-UHFFFAOYSA-N
XLogP4.51
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline
CID 145239175
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyloxolane-3-sulfinamide
CID 145238623
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenylpiperidine-4-sulfonamide;dihydrochloride
CID 126507113
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-1-(oxan-4-yl)piperidine-4-sulfonamide
CID 126506439
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfinamide
CID 145239716
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-fluoro-N-(3-fluorophenyl)-1-(oxan-4-yl)azetidine-3-carboxamide
CID 156891732
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-3-pyrrolidin-1-ylpropane-1-sulfinamide
CID 145239225
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylcyclohexanesulfonamide;N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenylcyclohexanesulfonamide
CID 161462313
acetaldehyde;N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfinamide
CID 145239715
(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 171513979
N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]cyclohexanesulfonamide
CID 158190301
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[2-[methyl(thian-4-yl)amino]phenyl]formamide
CID 155348163

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline (CID 145238557) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline is FC(F)c1nnc(-c2ccc(CN(SC3CCOC3)c3ccccc3)nc2)o1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline?
The InChIKey is RJMQZUVWFBVFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c20-17(21)19-24-23-18(27-19)13-6-7-14(22-10-13)11-25(15-4-2-1-3-5-15)28-16-8-9-26-12-16/h1-7,10,16-17H,8-9,11-12H2.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline has a molecular weight of 404.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(oxolan-3-ylsulfanyl)aniline is sourced from PubChem (CID 145238557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).