[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C21H32N2OS — CID 58211721

IUPAC[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSC3CC(C)CC(C)C3)n2)CC1
InChIInChI=1S/C21H32N2OS/c1-15-7-9-23(10-8-15)21(24)20-6-4-5-18(22-20)14-25-19-12-16(2)11-17(3)13-19/h4-6,15-17,19H,7-14H2,1-3H3
InChIKeyXDPHINDZPFNHAY-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.01
Rot. Bonds4

About [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58211721) has the molecular formula C21H32N2OS and a molecular weight of 360.57 g/mol. Its IUPAC name is [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58211721
Molecular FormulaC21H32N2OS
Molecular Weight360.57 g/mol
Exact Mass360.22
IUPAC Name[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSC3CC(C)CC(C)C3)n2)CC1
InChIInChI=1S/C21H32N2OS/c1-15-7-9-23(10-8-15)21(24)20-6-4-5-18(22-20)14-25-19-12-16(2)11-17(3)13-19/h4-6,15-17,19H,7-14H2,1-3H3
InChIKeyXDPHINDZPFNHAY-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 ≤ 500360.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211273
(6-amino-2-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 62239764
(4-methylpiperidin-1-yl)-[6-(propylamino)-2-pyridinyl]methanone
CID 62240105
[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58210803
ethane;[6-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177348708
[6-(4-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211403
[6-(4-tert-butylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211121
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211130
(4-methylpiperidin-1-yl)-[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]methanone
CID 109095456
[6-[(3-methylazetidin-1-yl)methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177347694
[6-[(3-methoxyphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211537
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 58211437

Frequently Asked Questions

What is the IUPAC name of [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58211721) is [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(CSC3CC(C)CC(C)C3)n2)CC1.
What is the InChIKey of [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XDPHINDZPFNHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2OS/c1-15-7-9-23(10-8-15)21(24)20-6-4-5-18(22-20)14-25-19-12-16(2)11-17(3)13-19/h4-6,15-17,19H,7-14H2,1-3H3.
What are the key properties of [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 360.57 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 [6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).