N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide

C24H25F2N5O2S — CID 165402467

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide
SMILESFC(F)c1nnc(-c2ccc(CN(C(=S)N3CCN(C4COC4)CC3)c3ccccc3)cc2)o1
InChIInChI=1S/C24H25F2N5O2S/c25-21(26)23-28-27-22(33-23)18-8-6-17(7-9-18)14-31(19-4-2-1-3-5-19)24(34)30-12-10-29(11-13-30)20-15-32-16-20/h1-9,20-21H,10-16H2
InChIKeyJAEACOKXHQHHMD-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.98
Rot. Bonds6

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 165402467) has the molecular formula C24H25F2N5O2S and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide
PubChem CID165402467
Molecular FormulaC24H25F2N5O2S
Molecular Weight485.56 g/mol
Exact Mass485.17
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide
SMILESFC(F)c1nnc(-c2ccc(CN(C(=S)N3CCN(C4COC4)CC3)c3ccccc3)cc2)o1
InChIInChI=1S/C24H25F2N5O2S/c25-21(26)23-28-27-22(33-23)18-8-6-17(7-9-18)14-31(19-4-2-1-3-5-19)24(34)30-12-10-29(11-13-30)20-15-32-16-20/h1-9,20-21H,10-16H2
InChIKeyJAEACOKXHQHHMD-UHFFFAOYSA-N
XLogP3.98
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 140895045
phenyl N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylcarbamate
CID 140894046
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide
CID 171831881
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(4-ethylphenyl)morpholine-4-carboxamide
CID 160590742
N-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-1-(oxetan-3-yl)-N-phenylpiperidine-4-carboxamide
CID 156840655
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402439
N-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 156840540
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402492
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
CID 126509003
N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 167496790
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[4-(furan-3-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894279

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide (CID 165402467) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide is FC(F)c1nnc(-c2ccc(CN(C(=S)N3CCN(C4COC4)CC3)c3ccccc3)cc2)o1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is JAEACOKXHQHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2S/c25-21(26)23-28-27-22(33-23)18-8-6-17(7-9-18)14-31(19-4-2-1-3-5-19)24(34)30-12-10-29(11-13-30)20-15-32-16-20/h1-9,20-21H,10-16H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 485.56 g/mol, XLogP of 3.98, 6 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]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 165402467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).