2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone

C21H26N2OS — CID 55764276

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCCCCC2c2ccncc2)c1
InChIInChI=1S/C21H26N2OS/c1-16-7-8-17(2)20(14-16)25-15-21(24)23-13-5-3-4-6-19(23)18-9-11-22-12-10-18/h7-12,14,19H,3-6,13,15H2,1-2H3
InChIKeyRETUUJGMKMKJNZ-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.93
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone (PubChem CID 55764276) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
PubChem CID55764276
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2CCCCCC2c2ccncc2)c1
InChIInChI=1S/C21H26N2OS/c1-16-7-8-17(2)20(14-16)25-15-21(24)23-13-5-3-4-6-19(23)18-9-11-22-12-10-18/h7-12,14,19H,3-6,13,15H2,1-2H3
InChIKeyRETUUJGMKMKJNZ-UHFFFAOYSA-N
XLogP4.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764471
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55961564
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94808587
4-methyl-2-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 166186122

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone (CID 55764276) is 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone is Cc1ccc(C)c(SCC(=O)N2CCCCCC2c2ccncc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The InChIKey is RETUUJGMKMKJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-7-8-17(2)20(14-16)25-15-21(24)23-13-5-3-4-6-19(23)18-9-11-22-12-10-18/h7-12,14,19H,3-6,13,15H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone has a molecular weight of 354.52 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone is sourced from PubChem (CID 55764276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).