3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide

C12H19N3O2S — CID 117166968

IUPAC3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc3c([nH]2)CNCC3)C1
InChIInChI=1S/C12H19N3O2S/c16-18(17)5-1-2-9(8-18)6-12-14-10-3-4-13-7-11(10)15-12/h9,13H,1-8H2,(H,14,15)
InChIKeyVIYSYPIRIKVGSI-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.42
Rot. Bonds2

About 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide

3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide (PubChem CID 117166968) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
PubChem CID117166968
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc3c([nH]2)CNCC3)C1
InChIInChI=1S/C12H19N3O2S/c16-18(17)5-1-2-9(8-18)6-12-14-10-3-4-13-7-11(10)15-12/h9,13H,1-8H2,(H,14,15)
InChIKeyVIYSYPIRIKVGSI-UHFFFAOYSA-N
XLogP0.42
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide with MolForge

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Related Compounds

2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
CID 117166954
2-(thian-4-ylmethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 117166887
2-(2-methylpropyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 64858005
2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 117167016
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
2-(2,2-dimethylbutyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 129287130
(1,1-dioxothian-3-yl)methanamine;hydrochloride
CID 84669194
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115092859
3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide
CID 70767077
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide
CID 82588312

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
The IUPAC name of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide (CID 117166968) is 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide is O=S1(=O)CCCC(Cc2nc3c([nH]2)CNCC3)C1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
The InChIKey is VIYSYPIRIKVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c16-18(17)5-1-2-9(8-18)6-12-14-10-3-4-13-7-11(10)15-12/h9,13H,1-8H2,(H,14,15).
What are the key properties of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide has a molecular weight of 269.37 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide is sourced from PubChem (CID 117166968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).