4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine

C23H30N6O2S — CID 162661322

IUPAC4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine
SMILESCN1CCN(C2CCN(c3nccc4[nH]c(-c5cccc(S(C)(=O)=O)c5)nc34)CC2)CC1
InChIInChI=1S/C23H30N6O2S/c1-27-12-14-28(15-13-27)18-7-10-29(11-8-18)23-21-20(6-9-24-23)25-22(26-21)17-4-3-5-19(16-17)32(2,30)31/h3-6,9,16,18H,7-8,10-15H2,1-2H3,(H,25,26)
InChIKeyBFCBTUMOUMYFIW-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.24
Rot. Bonds4

About 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine

4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine (PubChem CID 162661322) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine
PubChem CID162661322
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine
SMILESCN1CCN(C2CCN(c3nccc4[nH]c(-c5cccc(S(C)(=O)=O)c5)nc34)CC2)CC1
InChIInChI=1S/C23H30N6O2S/c1-27-12-14-28(15-13-27)18-7-10-29(11-8-18)23-21-20(6-9-24-23)25-22(26-21)17-4-3-5-19(16-17)32(2,30)31/h3-6,9,16,18H,7-8,10-15H2,1-2H3,(H,25,26)
InChIKeyBFCBTUMOUMYFIW-UHFFFAOYSA-N
XLogP2.24
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine (CID 162661322) is 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine is CN1CCN(C2CCN(c3nccc4[nH]c(-c5cccc(S(C)(=O)=O)c5)nc34)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine?
The InChIKey is BFCBTUMOUMYFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-27-12-14-28(15-13-27)18-7-10-29(11-8-18)23-21-20(6-9-24-23)25-22(26-21)17-4-3-5-19(16-17)32(2,30)31/h3-6,9,16,18H,7-8,10-15H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine?
4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine has a molecular weight of 454.60 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methylsulfonylphenyl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 162661322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).