2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide

C22H26BrClN4OS — CID 3834791

IUPAC2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccc(Br)cc2Cl)CC1)NCCc1ccccc1
InChIInChI=1S/C22H26BrClN4OS/c23-18-7-8-20(19(24)15-18)26-22(30)28-12-4-11-27(13-14-28)16-21(29)25-10-9-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,25,29)(H,26,30)
InChIKeyPEXVWLHXAFRDES-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide

2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 3834791) has the molecular formula C22H26BrClN4OS and a molecular weight of 509.90 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID3834791
Molecular FormulaC22H26BrClN4OS
Molecular Weight509.90 g/mol
Exact Mass508.07
IUPAC Name2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCCN(C(=S)Nc2ccc(Br)cc2Cl)CC1)NCCc1ccccc1
InChIInChI=1S/C22H26BrClN4OS/c23-18-7-8-20(19(24)15-18)26-22(30)28-12-4-11-27(13-14-28)16-21(29)25-10-9-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,25,29)(H,26,30)
InChIKeyPEXVWLHXAFRDES-UHFFFAOYSA-N
XLogP4.17
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.17
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

N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 74225204
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810
2-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-chlorophenyl)acetamide
CID 24564935
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 17383605
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
2-[4-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36894666
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 22195654
N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 74224428
N-(4-bromo-2-chlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469594
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide (CID 3834791) is 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide is O=C(CN1CCCN(C(=S)Nc2ccc(Br)cc2Cl)CC1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is PEXVWLHXAFRDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN4OS/c23-18-7-8-20(19(24)15-18)26-22(30)28-12-4-11-27(13-14-28)16-21(29)25-10-9-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 509.90 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3834791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).