2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone

C22H26N2OS — CID 55764471

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)CCC2)N1CCCCCC1c1ccncc1
InChIInChI=1S/C22H26N2OS/c25-22(16-26-20-9-8-17-5-4-6-19(17)15-20)24-14-3-1-2-7-21(24)18-10-12-23-13-11-18/h8-13,15,21H,1-7,14,16H2
InChIKeyMGFZEUVTOQIOGN-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.81
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone (PubChem CID 55764471) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
PubChem CID55764471
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)CCC2)N1CCCCCC1c1ccncc1
InChIInChI=1S/C22H26N2OS/c25-22(16-26-20-9-8-17-5-4-6-19(17)15-20)24-14-3-1-2-7-21(24)18-10-12-23-13-11-18/h8-13,15,21H,1-7,14,16H2
InChIKeyMGFZEUVTOQIOGN-UHFFFAOYSA-N
XLogP4.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260868
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[(2R)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94249722
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
(3R)-1-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 51961905
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 97352110
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone (CID 55764471) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone is O=C(CSc1ccc2c(c1)CCC2)N1CCCCCC1c1ccncc1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
The InChIKey is MGFZEUVTOQIOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-22(16-26-20-9-8-17-5-4-6-19(17)15-20)24-14-3-1-2-7-21(24)18-10-12-23-13-11-18/h8-13,15,21H,1-7,14,16H2.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone has a molecular weight of 366.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone is sourced from PubChem (CID 55764471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).