benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate

C22H24F3N3O2S — CID 3853393

IUPACbenzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1)OCc1ccccc1
InChIInChI=1S/C22H24F3N3O2S/c23-22(24,25)18-9-4-5-10-19(18)26-21(31)28-12-6-11-27(13-14-28)15-20(29)30-16-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,26,31)
InChIKeyQVUODNAGIXVNQY-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.15
Rot. Bonds5

About benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate

benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate (PubChem CID 3853393) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
PubChem CID3853393
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Namebenzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1)OCc1ccccc1
InChIInChI=1S/C22H24F3N3O2S/c23-22(24,25)18-9-4-5-10-19(18)26-21(31)28-12-6-11-27(13-14-28)15-20(29)30-16-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,26,31)
InChIKeyQVUODNAGIXVNQY-UHFFFAOYSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3866117
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
CID 3592707
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
CID 5016508
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 74225240

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate (CID 3853393) is benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate is O=C(CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is QVUODNAGIXVNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c23-22(24,25)18-9-4-5-10-19(18)26-21(31)28-12-6-11-27(13-14-28)15-20(29)30-16-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,26,31).
What are the key properties of benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 451.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3853393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).