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

C26H36F2N4OS — CID 145238534

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane
SMILESCC.CC.Cc1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)SC2CCNCC2)c1
InChIInChI=1S/C22H24F2N4OS.2C2H6/c1-15-3-2-4-18(13-15)28(30-19-9-11-25-12-10-19)14-16-5-7-17(8-6-16)21-26-27-22(29-21)20(23)24;2*1-2/h2-8,13,19-20,25H,9-12,14H2,1H3;2*1-2H3
InChIKeyFRZSMVULASZOMJ-UHFFFAOYSA-N
MW490.66 g/mol
LogP7.44
Rot. Bonds7

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane (PubChem CID 145238534) has the molecular formula C26H36F2N4OS and a molecular weight of 490.66 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane
PubChem CID145238534
Molecular FormulaC26H36F2N4OS
Molecular Weight490.66 g/mol
Exact Mass490.26
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane
SMILESCC.CC.Cc1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)SC2CCNCC2)c1
InChIInChI=1S/C22H24F2N4OS.2C2H6/c1-15-3-2-4-18(13-15)28(30-19-9-11-25-12-10-19)14-16-5-7-17(8-6-16)21-26-27-22(29-21)20(23)24;2*1-2/h2-8,13,19-20,25H,9-12,14H2,1H3;2*1-2H3
InChIKeyFRZSMVULASZOMJ-UHFFFAOYSA-N
XLogP7.44
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(3-hydroxycyclobutyl)-N-(3-methylphenyl)piperidine-4-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(3-methylphenyl)piperidine-4-sulfonamide;hydrochloride
CID 159026916
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-(oxolan-3-ylsulfanyl)aniline
CID 145238557
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline
CID 145239313
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(3-hydroxycyclobutyl)piperidine-4-sulfonamide;N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-4-sulfonamide;hydrochloride
CID 157369557
3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
CID 145238681
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline
CID 145239059
2-(diethylamino)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfonamide
CID 126505912
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]-N-phenylpiperidine-4-sulfonamide;dihydrochloride
CID 126507113
2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide
CID 145238643

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane (CID 145238534) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane is CC.CC.Cc1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)SC2CCNCC2)c1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane?
The InChIKey is FRZSMVULASZOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4OS.2C2H6/c1-15-3-2-4-18(13-15)28(30-19-9-11-25-12-10-19)14-16-5-7-17(8-6-16)21-26-27-22(29-21)20(23)24;2*1-2/h2-8,13,19-20,25H,9-12,14H2,1H3;2*1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane has a molecular weight of 490.66 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 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]-3-methyl-N-piperidin-4-ylsulfanylaniline;ethane is sourced from PubChem (CID 145238534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).