3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine

C14H25N3O2S — CID 110203839

IUPAC3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
SMILESCc1cnc(CC2CCCN(S(C)(=O)=O)C2)n1C(C)C
InChIInChI=1S/C14H25N3O2S/c1-11(2)17-12(3)9-15-14(17)8-13-6-5-7-16(10-13)20(4,18)19/h9,11,13H,5-8,10H2,1-4H3
InChIKeyWQPWBHQHMCTMLF-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.99
Rot. Bonds4

About 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine

3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine (PubChem CID 110203839) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
PubChem CID110203839
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine
SMILESCc1cnc(CC2CCCN(S(C)(=O)=O)C2)n1C(C)C
InChIInChI=1S/C14H25N3O2S/c1-11(2)17-12(3)9-15-14(17)8-13-6-5-7-16(10-13)20(4,18)19/h9,11,13H,5-8,10H2,1-4H3
InChIKeyWQPWBHQHMCTMLF-UHFFFAOYSA-N
XLogP1.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine (CID 110203839) is 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine is Cc1cnc(CC2CCCN(S(C)(=O)=O)C2)n1C(C)C.
What is the InChIKey of 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
The InChIKey is WQPWBHQHMCTMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11(2)17-12(3)9-15-14(17)8-13-6-5-7-16(10-13)20(4,18)19/h9,11,13H,5-8,10H2,1-4H3.
What are the key properties of 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine?
3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine has a molecular weight of 299.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-propan-2-ylimidazol-2-yl)methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 110203839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).