N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide

C25H28ClF2N5O2S — CID 145239190

IUPACN-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide
SMILESCN1CC(N2CCC(S(=O)N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C25H28ClF2N5O2S/c1-31-15-21(16-31)32-11-9-22(10-12-32)36(34)33(20-4-2-3-19(26)13-20)14-17-5-7-18(8-6-17)24-29-30-25(35-24)23(27)28/h2-8,13,21-23H,9-12,14-16H2,1H3
InChIKeyBCNJTNZVKXIINH-UHFFFAOYSA-N
MW536.05 g/mol
LogP4.78
Rot. Bonds8

About N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide

N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide (PubChem CID 145239190) has the molecular formula C25H28ClF2N5O2S and a molecular weight of 536.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide
PubChem CID145239190
Molecular FormulaC25H28ClF2N5O2S
Molecular Weight536.05 g/mol
Exact Mass535.16
IUPAC NameN-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide
SMILESCN1CC(N2CCC(S(=O)N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C25H28ClF2N5O2S/c1-31-15-21(16-31)32-11-9-22(10-12-32)36(34)33(20-4-2-3-19(26)13-20)14-17-5-7-18(8-6-17)24-29-30-25(35-24)23(27)28/h2-8,13,21-23H,9-12,14-16H2,1H3
InChIKeyBCNJTNZVKXIINH-UHFFFAOYSA-N
XLogP4.78
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-(azetidin-3-yl)-N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperidine-4-sulfonamide;N-(3-chlorophenyl)-1-cyclobutyl-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperidine-4-sulfonamide
CID 159949671
3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline
CID 145238369
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-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dimethylpiperazine-1-sulfonamide
CID 126508346
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
N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]cyclohexanesulfonamide
CID 158190301
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-chlorophenyl)-1-(3-fluorocyclobutyl)piperidine-4-sulfonamide;N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-(3-fluorocyclobutyl)piperidine-4-sulfonamide
CID 158398320
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyloxolane-3-sulfinamide
CID 145238623
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide
CID 165402467
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-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide?
The IUPAC name of N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide (CID 145239190) is N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide is CN1CC(N2CCC(S(=O)N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide?
The InChIKey is BCNJTNZVKXIINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O2S/c1-31-15-21(16-31)32-11-9-22(10-12-32)36(34)33(20-4-2-3-19(26)13-20)14-17-5-7-18(8-6-17)24-29-30-25(35-24)23(27)28/h2-8,13,21-23H,9-12,14-16H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide?
N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide has a molecular weight of 536.05 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-(1-methylazetidin-3-yl)piperidine-4-sulfinamide is sourced from PubChem (CID 145239190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).