N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide

C22H23F3N4O3S2 — CID 171513897

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide
SMILESO=S1CCN(CCS(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H23F3N4O3S2/c23-19-14-16(21-26-27-22(32-21)20(24)25)6-7-17(19)15-29(18-4-2-1-3-5-18)34(31)13-10-28-8-11-33(30)12-9-28/h1-7,14,20H,8-13,15H2
InChIKeyWBECPNDLMCPPKA-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.55
Rot. Bonds9

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide (PubChem CID 171513897) has the molecular formula C22H23F3N4O3S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide
PubChem CID171513897
Molecular FormulaC22H23F3N4O3S2
Molecular Weight512.58 g/mol
Exact Mass512.12
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide
SMILESO=S1CCN(CCS(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H23F3N4O3S2/c23-19-14-16(21-26-27-22(32-21)20(24)25)6-7-17(19)15-29(18-4-2-1-3-5-18)34(31)13-10-28-8-11-33(30)12-9-28/h1-7,14,20H,8-13,15H2
InChIKeyWBECPNDLMCPPKA-UHFFFAOYSA-N
XLogP3.55
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide
CID 145239246
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-3-sulfinamide
CID 145239040
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 126508872
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
CID 126508294
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-3-pyrrolidin-1-ylpropane-1-sulfinamide
CID 145239225
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine
CID 167496855
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 170591405

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide (CID 171513897) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide is O=S1CCN(CCS(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide?
The InChIKey is WBECPNDLMCPPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S2/c23-19-14-16(21-26-27-22(32-21)20(24)25)6-7-17(19)15-29(18-4-2-1-3-5-18)34(31)13-10-28-8-11-33(30)12-9-28/h1-7,14,20H,8-13,15H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide has a molecular weight of 512.58 g/mol, XLogP of 3.55, 9 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]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide is sourced from PubChem (CID 171513897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).