1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine

C21H34FN3O2S — CID 158287261

IUPAC1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESO=S(=O)(CCCCCN1CCN(c2cccc(F)n2)CC1)CC1CCCCC1
InChIInChI=1S/C21H34FN3O2S/c22-20-10-7-11-21(23-20)25-15-13-24(14-16-25)12-5-2-6-17-28(26,27)18-19-8-3-1-4-9-19/h7,10-11,19H,1-6,8-9,12-18H2
InChIKeyVYELJKPHOWLWPD-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.51
Rot. Bonds9

About 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine

1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine (PubChem CID 158287261) has the molecular formula C21H34FN3O2S and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine
PubChem CID158287261
Molecular FormulaC21H34FN3O2S
Molecular Weight411.59 g/mol
Exact Mass411.24
IUPAC Name1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESO=S(=O)(CCCCCN1CCN(c2cccc(F)n2)CC1)CC1CCCCC1
InChIInChI=1S/C21H34FN3O2S/c22-20-10-7-11-21(23-20)25-15-13-24(14-16-25)12-5-2-6-17-28(26,27)18-19-8-3-1-4-9-19/h7,10-11,19H,1-6,8-9,12-18H2
InChIKeyVYELJKPHOWLWPD-UHFFFAOYSA-N
XLogP3.51
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 55128004
2-(4-ethylpiperidin-1-yl)-6-fluoropyridine
CID 61397764
2-[5-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]pentyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 71294040
2-[4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 71294258
1-ethyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61230129
N-[4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 71293871
1-cyclopropyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61444197
1-[4-[1-[[(1R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
CID 71294136
1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
CID 71294135
2-fluoro-6-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pyridine
CID 133447328
2-fluoro-6-(4-propylpiperidin-1-yl)pyridine
CID 62205633
1-(6-fluoro-2-pyridinyl)-4-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperazine
CID 71294293

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The IUPAC name of 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine (CID 158287261) is 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine is O=S(=O)(CCCCCN1CCN(c2cccc(F)n2)CC1)CC1CCCCC1.
What is the InChIKey of 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The InChIKey is VYELJKPHOWLWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O2S/c22-20-10-7-11-21(23-20)25-15-13-24(14-16-25)12-5-2-6-17-28(26,27)18-19-8-3-1-4-9-19/h7,10-11,19H,1-6,8-9,12-18H2.
What are the key properties of 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine?
1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine has a molecular weight of 411.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylmethylsulfonyl)pentyl]-4-(6-fluoro-2-pyridinyl)piperazine is sourced from PubChem (CID 158287261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).