5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine

C18H33N3O2S2 — CID 166020190

IUPAC5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine
SMILESCS(=O)(=O)C1CCC(C2CCC3NCN(CC4CCCS4)C3N2)CC1
InChIInChI=1S/C18H33N3O2S2/c1-25(22,23)15-6-4-13(5-7-15)16-8-9-17-18(20-16)21(12-19-17)11-14-3-2-10-24-14/h13-20H,2-12H2,1H3
InChIKeyKWFAZWXLQWPJLI-UHFFFAOYSA-N
MW387.62 g/mol
LogP1.79
Rot. Bonds4

About 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine

5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine (PubChem CID 166020190) has the molecular formula C18H33N3O2S2 and a molecular weight of 387.62 g/mol. Its IUPAC name is 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine
PubChem CID166020190
Molecular FormulaC18H33N3O2S2
Molecular Weight387.62 g/mol
Exact Mass387.20
IUPAC Name5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine
SMILESCS(=O)(=O)C1CCC(C2CCC3NCN(CC4CCCS4)C3N2)CC1
InChIInChI=1S/C18H33N3O2S2/c1-25(22,23)15-6-4-13(5-7-15)16-8-9-17-18(20-16)21(12-19-17)11-14-3-2-10-24-14/h13-20H,2-12H2,1H3
InChIKeyKWFAZWXLQWPJLI-UHFFFAOYSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine?
The IUPAC name of 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine (CID 166020190) is 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine.
What is the SMILES notation for 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine?
The canonical SMILES for 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine is CS(=O)(=O)C1CCC(C2CCC3NCN(CC4CCCS4)C3N2)CC1.
What is the InChIKey of 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine?
The InChIKey is KWFAZWXLQWPJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2S2/c1-25(22,23)15-6-4-13(5-7-15)16-8-9-17-18(20-16)21(12-19-17)11-14-3-2-10-24-14/h13-20H,2-12H2,1H3.
What are the key properties of 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine?
5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine has a molecular weight of 387.62 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylcyclohexyl)-3-(thiolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridine is sourced from PubChem (CID 166020190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).