N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline

C21H23F2N5OS — CID 145239175

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline
SMILESCN1CCC(SN(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)CC1
InChIInChI=1S/C21H23F2N5OS/c1-27-11-9-18(10-12-27)30-28(17-5-3-2-4-6-17)14-16-8-7-15(13-24-16)20-25-26-21(29-20)19(22)23/h2-8,13,18-19H,9-12,14H2,1H3
InChIKeyOJAACLLQOXXUHG-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.82
Rot. Bonds7

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline (PubChem CID 145239175) has the molecular formula C21H23F2N5OS and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline
PubChem CID145239175
Molecular FormulaC21H23F2N5OS
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline
SMILESCN1CCC(SN(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)CC1
InChIInChI=1S/C21H23F2N5OS/c1-27-11-9-18(10-12-27)30-28(17-5-3-2-4-6-17)14-16-8-7-15(13-24-16)20-25-26-21(29-20)19(22)23/h2-8,13,18-19H,9-12,14H2,1H3
InChIKeyOJAACLLQOXXUHG-UHFFFAOYSA-N
XLogP4.82
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.82
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-(oxolan-3-ylsulfanyl)aniline
CID 145238557
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]-N-phenylpiperidine-4-sulfonamide;dihydrochloride
CID 126507113
N-[4,5-difluoro-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]formamide
CID 155729429
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-3-pyrrolidin-1-ylpropane-1-sulfinamide
CID 145239225
acetaldehyde;N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfinamide
CID 145239715
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyloxolane-3-sulfinamide
CID 145238623
N-[5-bromo-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluorophenyl]-N-(1-methylpiperidin-4-yl)formamide
CID 155348347
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
CID 126508054
(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
tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate
CID 156891686
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-[4-(2,4-difluorophenyl)-5-fluoro-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]formamide
CID 155729957

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline (CID 145239175) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline is CN1CCC(SN(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)CC1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline?
The InChIKey is OJAACLLQOXXUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5OS/c1-27-11-9-18(10-12-27)30-28(17-5-3-2-4-6-17)14-16-8-7-15(13-24-16)20-25-26-21(29-20)19(22)23/h2-8,13,18-19H,9-12,14H2,1H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(1-methylpiperidin-4-yl)sulfanylaniline has a molecular weight of 431.51 g/mol, XLogP of 4.82, 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-(1-methylpiperidin-4-yl)sulfanylaniline is sourced from PubChem (CID 145239175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).