4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide

C17H27N3O2S — CID 154853781

IUPAC4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide
SMILESCc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H27N3O2S/c1-13-10-18-20(11-13)17-8-15-2-3-16(9-17)19(15)12-14-4-6-23(21,22)7-5-14/h10-11,14-17H,2-9,12H2,1H3
InChIKeyUUPDQVWJAGAYOH-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.18
Rot. Bonds3

About 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide

4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide (PubChem CID 154853781) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide
PubChem CID154853781
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide
SMILESCc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H27N3O2S/c1-13-10-18-20(11-13)17-8-15-2-3-16(9-17)19(15)12-14-4-6-23(21,22)7-5-14/h10-11,14-17H,2-9,12H2,1H3
InChIKeyUUPDQVWJAGAYOH-UHFFFAOYSA-N
XLogP2.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide (CID 154853781) is 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide is Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide?
The InChIKey is UUPDQVWJAGAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13-10-18-20(11-13)17-8-15-2-3-16(9-17)19(15)12-14-4-6-23(21,22)7-5-14/h10-11,14-17H,2-9,12H2,1H3.
What are the key properties of 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide?
4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide has a molecular weight of 337.49 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 154853781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).