azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone

C21H26N2OS — CID 58210853

IUPACazepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C21H26N2OS/c1-16-10-11-20(17(2)14-16)25-15-18-8-7-9-19(22-18)21(24)23-12-5-3-4-6-13-23/h7-11,14H,3-6,12-13,15H2,1-2H3
InChIKeyYQJILBPHWAAJKV-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.01
Rot. Bonds4

About azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 58210853) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID58210853
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Nameazepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
SMILESCc1ccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C21H26N2OS/c1-16-10-11-20(17(2)14-16)25-15-18-8-7-9-19(22-18)21(24)23-12-5-3-4-6-13-23/h7-11,14H,3-6,12-13,15H2,1-2H3
InChIKeyYQJILBPHWAAJKV-UHFFFAOYSA-N
XLogP5.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 58211225
[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 58210845
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 58211437
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211273
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211130
azepan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-piperidin-1-ylmethanone;[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 159801813
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58210803

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone (CID 58210853) is azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone is Cc1ccc(SCc2cccc(C(=O)N3CCCCCC3)n2)c(C)c1.
What is the InChIKey of azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is YQJILBPHWAAJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-10-11-20(17(2)14-16)25-15-18-8-7-9-19(22-18)21(24)23-12-5-3-4-6-13-23/h7-11,14H,3-6,12-13,15H2,1-2H3.
What are the key properties of azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 5.01, 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-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).