3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one

C20H23BrN2OS — CID 55764247

IUPAC3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCCCCC1c1ccncc1
InChIInChI=1S/C20H23BrN2OS/c21-17-6-3-4-8-19(17)25-15-11-20(24)23-14-5-1-2-7-18(23)16-9-12-22-13-10-16/h3-4,6,8-10,12-13,18H,1-2,5,7,11,14-15H2
InChIKeyXGVBLTYQRSOHGW-UHFFFAOYSA-N
MW419.39 g/mol
LogP5.47
Rot. Bonds5

About 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one

3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one (PubChem CID 55764247) has the molecular formula C20H23BrN2OS and a molecular weight of 419.39 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
PubChem CID55764247
Molecular FormulaC20H23BrN2OS
Molecular Weight419.39 g/mol
Exact Mass418.07
IUPAC Name3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCCCCC1c1ccncc1
InChIInChI=1S/C20H23BrN2OS/c21-17-6-3-4-8-19(17)25-15-11-20(24)23-14-5-1-2-7-18(23)16-9-12-22-13-10-16/h3-4,6,8-10,12-13,18H,1-2,5,7,11,14-15H2
InChIKeyXGVBLTYQRSOHGW-UHFFFAOYSA-N
XLogP5.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764594
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
CID 119435485
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119167459
3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide
CID 55764536
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764471
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
2-(3-methoxyphenoxy)-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94611215

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one (CID 55764247) is 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one is O=C(CCSc1ccccc1Br)N1CCCCCC1c1ccncc1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one?
The InChIKey is XGVBLTYQRSOHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2OS/c21-17-6-3-4-8-19(17)25-15-11-20(24)23-14-5-1-2-7-18(23)16-9-12-22-13-10-16/h3-4,6,8-10,12-13,18H,1-2,5,7,11,14-15H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one?
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one has a molecular weight of 419.39 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one is sourced from PubChem (CID 55764247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).