1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine

C14H28N4O2S — CID 79612100

IUPAC1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
SMILESCS(=O)(=O)N1CCCC(CN2CCN(C3CNC3)CC2)C1
InChIInChI=1S/C14H28N4O2S/c1-21(19,20)18-4-2-3-13(12-18)11-16-5-7-17(8-6-16)14-9-15-10-14/h13-15H,2-12H2,1H3
InChIKeyYQISQVWCSKLUSW-UHFFFAOYSA-N
MW316.47 g/mol
LogP-0.75
Rot. Bonds4

About 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine

1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine (PubChem CID 79612100) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
PubChem CID79612100
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC Name1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
SMILESCS(=O)(=O)N1CCCC(CN2CCN(C3CNC3)CC2)C1
InChIInChI=1S/C14H28N4O2S/c1-21(19,20)18-4-2-3-13(12-18)11-16-5-7-17(8-6-16)14-9-15-10-14/h13-15H,2-12H2,1H3
InChIKeyYQISQVWCSKLUSW-UHFFFAOYSA-N
XLogP-0.75
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
1-(azetidin-3-yl)-4-(cyclobutylmethyl)piperazine
CID 66203334
1-(azetidin-3-yl)-4-(cyclopentylmethyl)piperazine
CID 66201359
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
(2R)-2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 82713447
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
The IUPAC name of 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine (CID 79612100) is 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine.
What is the SMILES notation for 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
The canonical SMILES for 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine is CS(=O)(=O)N1CCCC(CN2CCN(C3CNC3)CC2)C1.
What is the InChIKey of 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
The InChIKey is YQISQVWCSKLUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-21(19,20)18-4-2-3-13(12-18)11-16-5-7-17(8-6-16)14-9-15-10-14/h13-15H,2-12H2,1H3.
What are the key properties of 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine has a molecular weight of 316.47 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine is sourced from PubChem (CID 79612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).