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

C22H25F3N4OS — CID 74226111

IUPACN-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1)NCc1ccccc1
InChIInChI=1S/C22H25F3N4OS/c23-22(24,25)18-9-4-5-10-19(18)27-21(31)29-12-6-11-28(13-14-29)16-20(30)26-15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,26,30)(H,27,31)
InChIKeyZELRBDNXNNTAJD-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.73
Rot. Bonds5

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

N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 74226111) has the molecular formula C22H25F3N4OS and a molecular weight of 450.53 g/mol. Its IUPAC name is N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
PubChem CID74226111
Molecular FormulaC22H25F3N4OS
Molecular Weight450.53 g/mol
Exact Mass450.17
IUPAC NameN-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1)NCc1ccccc1
InChIInChI=1S/C22H25F3N4OS/c23-22(24,25)18-9-4-5-10-19(18)27-21(31)29-12-6-11-28(13-14-29)16-20(30)26-15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,26,30)(H,27,31)
InChIKeyZELRBDNXNNTAJD-UHFFFAOYSA-N
XLogP3.73
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3866117
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
4-[2-(benzylamino)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)-1,4-diazepane-1-carboxamide
CID 3800290
4-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 17456278
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 3692236
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide (CID 74226111) is N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=S)Nc2ccccc2C(F)(F)F)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZELRBDNXNNTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4OS/c23-22(24,25)18-9-4-5-10-19(18)27-21(31)29-12-6-11-28(13-14-29)16-20(30)26-15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,26,30)(H,27,31).
What are the key properties of N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 450.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 74226111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).