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

C21H24BrClN4OS — CID 23825392

IUPACN-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1
InChIInChI=1S/C21H24BrClN4OS/c1-15(28)24-18-6-3-16(4-7-18)14-26-9-2-10-27(12-11-26)21(29)25-20-8-5-17(22)13-19(20)23/h3-8,13H,2,9-12,14H2,1H3,(H,24,28)(H,25,29)
InChIKeyHGHBPAHEGAGAOB-UHFFFAOYSA-N
MW495.87 g/mol
LogP4.97
Rot. Bonds4

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

N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 23825392) has the molecular formula C21H24BrClN4OS and a molecular weight of 495.87 g/mol. Its IUPAC name is N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID23825392
Molecular FormulaC21H24BrClN4OS
Molecular Weight495.87 g/mol
Exact Mass494.05
IUPAC NameN-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1
InChIInChI=1S/C21H24BrClN4OS/c1-15(28)24-18-6-3-16(4-7-18)14-26-9-2-10-27(12-11-26)21(29)25-20-8-5-17(22)13-19(20)23/h3-8,13H,2,9-12,14H2,1H3,(H,24,28)(H,25,29)
InChIKeyHGHBPAHEGAGAOB-UHFFFAOYSA-N
XLogP4.97
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.87
LogP ≤ 54.97
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-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810
2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 3834791
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
2-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-chlorophenyl)acetamide
CID 24564935
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
N-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1342008
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 23825392) is N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is HGHBPAHEGAGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4OS/c1-15(28)24-18-6-3-16(4-7-18)14-26-9-2-10-27(12-11-26)21(29)25-20-8-5-17(22)13-19(20)23/h3-8,13H,2,9-12,14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 495.87 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 23825392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).