N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide

C22H19F3N4O2S — CID 171513953

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
SMILESO=C(N1CC2(CSC2)C1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C22H19F3N4O2S/c23-17-8-14(19-26-27-20(31-19)18(24)25)6-7-15(17)9-29(16-4-2-1-3-5-16)21(30)28-10-22(11-28)12-32-13-22/h1-8,18H,9-13H2
InChIKeyPUFRPRTYIUQAMK-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.99
Rot. Bonds5

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 171513953) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID171513953
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
SMILESO=C(N1CC2(CSC2)C1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C22H19F3N4O2S/c23-17-8-14(19-26-27-20(31-19)18(24)25)6-7-15(17)9-29(16-4-2-1-3-5-16)21(30)28-10-22(11-28)12-32-13-22/h1-8,18H,9-13H2
InChIKeyPUFRPRTYIUQAMK-UHFFFAOYSA-N
XLogP4.99
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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]-1-formylimino-N-phenyl-1,4-thiazinane-4-carboxamide;methoxymethane
CID 171513894
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
CID 175846192
3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea
CID 140894641
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]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402475
CID 171831968
CID 171831968
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-pyridin-3-ylphenyl)piperidine-1-carboxamide
CID 160662662
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894550
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide (CID 171513953) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide is O=C(N1CC2(CSC2)C1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is PUFRPRTYIUQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-17-8-14(19-26-27-20(31-19)18(24)25)6-7-15(17)9-29(16-4-2-1-3-5-16)21(30)28-10-22(11-28)12-32-13-22/h1-8,18H,9-13H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 171513953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).