4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide

C22H22F3N5O2S — CID 3727973

IUPAC4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H22F3N5O2S/c23-22(24,25)31-18-9-7-17(8-10-18)26-21(33)30-12-4-11-29(13-14-30)15-19-27-20(32-28-19)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,26,33)
InChIKeyTZEQTAZZIUNACL-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.54
Rot. Bonds5

About 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide

4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 3727973) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID3727973
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H22F3N5O2S/c23-22(24,25)31-18-9-7-17(8-10-18)26-21(33)30-12-4-11-29(13-14-30)15-19-27-20(32-28-19)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,26,33)
InChIKeyTZEQTAZZIUNACL-UHFFFAOYSA-N
XLogP4.54
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide
CID 74227735
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3333789
[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
CID 23760732
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methanol
CID 23205017
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8500320
2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
CID 42879730

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide (CID 3727973) is 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide is FC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is TZEQTAZZIUNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c23-22(24,25)31-18-9-7-17(8-10-18)26-21(33)30-12-4-11-29(13-14-30)15-19-27-20(32-28-19)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,26,33).
What are the key properties of 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 477.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3727973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).