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

C12H19N3O2S — CID 117166954

IUPAC2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1Cc1nc2c([nH]1)CNCC2
InChIInChI=1S/C12H19N3O2S/c16-18(17)6-2-1-3-9(18)7-12-14-10-4-5-13-8-11(10)15-12/h9,13H,1-8H2,(H,14,15)
InChIKeyAPOONYAYXIDDER-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.57
Rot. Bonds2

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

2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide (PubChem CID 117166954) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
PubChem CID117166954
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1Cc1nc2c([nH]1)CNCC2
InChIInChI=1S/C12H19N3O2S/c16-18(17)6-2-1-3-9(18)7-12-14-10-4-5-13-8-11(10)15-12/h9,13H,1-8H2,(H,14,15)
InChIKeyAPOONYAYXIDDER-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(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

3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide
CID 117166968
2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 117167016
2-(2,2-dimethylbutyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 129287130
2-[(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiane 1,1-dioxide
CID 115080807
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
2-(1-methylpyrrolidin-3-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 117166850
2-(piperazin-1-ylmethyl)thiane 1,1-dioxide
CID 104519129
2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117154191
1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081152
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 115088812
2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
CID 115076162

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
The IUPAC name of 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide (CID 117166954) is 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide is O=S1(=O)CCCCC1Cc1nc2c([nH]1)CNCC2.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
The InChIKey is APOONYAYXIDDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c16-18(17)6-2-1-3-9(18)7-12-14-10-4-5-13-8-11(10)15-12/h9,13H,1-8H2,(H,14,15).
What are the key properties of 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide?
2-(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 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)thiane 1,1-dioxide is sourced from PubChem (CID 117166954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).