[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone

C19H21BrN2O2S — CID 55976720

IUPAC[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN2O2S/c1-2-24-15-9-12-22(13-10-15)19(23)17-4-3-11-21-18(17)25-16-7-5-14(20)6-8-16/h3-8,11,15H,2,9-10,12-13H2,1H3
InChIKeyAFUOBOQVCIDGIO-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.64
Rot. Bonds5

About [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone

[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone (PubChem CID 55976720) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone
PubChem CID55976720
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone
SMILESCCOC1CCN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN2O2S/c1-2-24-15-9-12-22(13-10-15)19(23)17-4-3-11-21-18(17)25-16-7-5-14(20)6-8-16/h3-8,11,15H,2,9-10,12-13H2,1H3
InChIKeyAFUOBOQVCIDGIO-UHFFFAOYSA-N
XLogP4.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxypiperidine-1-carbonyl)pyridine-3-carboxylic acid
CID 63616424
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
(5-bromo-2-pyridinyl)-(4-ethoxypiperidin-1-yl)methanone
CID 62954265
N-(5-bromo-2-pyridinyl)-1-(2-phenylsulfanylpyridine-3-carbonyl)piperidine-4-carboxamide
CID 55812829
2-(4-bromophenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 55514779
(4-ethoxypiperidin-1-yl)-imidazo[1,2-a]pyridin-8-ylmethanone
CID 71880449
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
2-(4-bromophenyl)sulfanyl-N-cyclopropylpyridine-3-carboxamide
CID 47100478
[2-(4-bromophenoxy)-3-pyridinyl]-(4-methoxypiperidin-1-yl)methanone
CID 55687326
ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
CID 44760758
2-(4-bromophenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 154774275
(4-ethoxypiperidin-1-yl)-(1,2,3,4-tetrahydroquinoxalin-5-yl)methanone
CID 104614674

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone?
The IUPAC name of [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone (CID 55976720) is [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone is CCOC1CCN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CC1.
What is the InChIKey of [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone?
The InChIKey is AFUOBOQVCIDGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-2-24-15-9-12-22(13-10-15)19(23)17-4-3-11-21-18(17)25-16-7-5-14(20)6-8-16/h3-8,11,15H,2,9-10,12-13H2,1H3.
What are the key properties of [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone?
[2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone has a molecular weight of 421.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)sulfanyl-3-pyridinyl]-(4-ethoxypiperidin-1-yl)methanone is sourced from PubChem (CID 55976720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).