azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone

C19H20Cl2N2OS — CID 11990096

IUPACazepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCCCCC1
InChIInChI=1S/C19H20Cl2N2OS/c20-15-8-6-9-16(21)18(15)25-13-14-7-5-10-17(22-14)19(24)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2
InChIKeyZJGQGMACHJPWOU-UHFFFAOYSA-N
MW395.36 g/mol
LogP5.70
Rot. Bonds4

About azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 11990096) has the molecular formula C19H20Cl2N2OS and a molecular weight of 395.36 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID11990096
Molecular FormulaC19H20Cl2N2OS
Molecular Weight395.36 g/mol
Exact Mass394.07
IUPAC Nameazepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCCCCC1
InChIInChI=1S/C19H20Cl2N2OS/c20-15-8-6-9-16(21)18(15)25-13-14-7-5-10-17(22-14)19(24)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2
InChIKeyZJGQGMACHJPWOU-UHFFFAOYSA-N
XLogP5.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 58210853
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211273
azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
CID 58211391
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211130
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58210803
[6-(2-chlorophenyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 58211047
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
N-(2,6-dichlorophenyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095252
6-(azepane-1-carbonyl)-N-(2,6-dichlorophenyl)pyridine-2-carboxamide
CID 109099941
azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone (CID 11990096) is azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone is O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is ZJGQGMACHJPWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2OS/c20-15-8-6-9-16(21)18(15)25-13-14-7-5-10-17(22-14)19(24)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2.
What are the key properties of azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 395.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 11990096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).