1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one

C21H23BrN2O2S — CID 78898430

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O2S/c1-16(27-19-10-8-18(22)9-11-19)20(25)23-12-5-13-24(15-14-23)21(26)17-6-3-2-4-7-17/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyIFPBFCCAISTDDE-UHFFFAOYSA-N
MW447.40 g/mol
LogP4.30
Rot. Bonds4

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one (PubChem CID 78898430) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
PubChem CID78898430
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O2S/c1-16(27-19-10-8-18(22)9-11-19)20(25)23-12-5-13-24(15-14-23)21(26)17-6-3-2-4-7-17/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyIFPBFCCAISTDDE-UHFFFAOYSA-N
XLogP4.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46584944
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 86928896
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 78898732
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 36616294
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one (CID 78898430) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one is CC(Sc1ccc(Br)cc1)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one?
The InChIKey is IFPBFCCAISTDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-16(27-19-10-8-18(22)9-11-19)20(25)23-12-5-13-24(15-14-23)21(26)17-6-3-2-4-7-17/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one has a molecular weight of 447.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 78898430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).