6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine

C31H44N4S — CID 166980546

IUPAC6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
SMILESCCC1CC(N2CCC(c3cc(C)c4nc(-c5ccc(SC)cc5)cn4c3)CC2)CC(C)N1C(C)C
InChIInChI=1S/C31H44N4S/c1-7-27-18-28(17-23(5)35(27)21(2)3)33-14-12-24(13-15-33)26-16-22(4)31-32-30(20-34(31)19-26)25-8-10-29(36-6)11-9-25/h8-11,16,19-21,23-24,27-28H,7,12-15,17-18H2,1-6H3
InChIKeyVORFZZAUDSPMAR-UHFFFAOYSA-N
MW504.79 g/mol
LogP7.25
Rot. Bonds6

About 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine

6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine (PubChem CID 166980546) has the molecular formula C31H44N4S and a molecular weight of 504.79 g/mol. Its IUPAC name is 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
PubChem CID166980546
Molecular FormulaC31H44N4S
Molecular Weight504.79 g/mol
Exact Mass504.33
IUPAC Name6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
SMILESCCC1CC(N2CCC(c3cc(C)c4nc(-c5ccc(SC)cc5)cn4c3)CC2)CC(C)N1C(C)C
InChIInChI=1S/C31H44N4S/c1-7-27-18-28(17-23(5)35(27)21(2)3)33-14-12-24(13-15-33)26-16-22(4)31-32-30(20-34(31)19-26)25-8-10-29(36-6)11-9-25/h8-11,16,19-21,23-24,27-28H,7,12-15,17-18H2,1-6H3
InChIKeyVORFZZAUDSPMAR-UHFFFAOYSA-N
XLogP7.25
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-4-fluoro-1-methyl-2-(4-methylsulfanylphenyl)benzimidazole
CID 166980597
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1,4-dimethyl-2-(4-methylsulfinylphenyl)benzimidazole
CID 166980763
6-[1-[1-(cyclopropylmethyl)azepan-4-yl]piperidin-4-yl]-8-fluoro-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
CID 162735669
tert-butyl 4-[2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 162735592
1-(6-cyclopropyl-8-methylimidazo[1,2-a]pyridin-2-yl)-N-methylmethanamine
CID 175623441
7-fluoro-1-methyl-5-[1-[8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]-2-(4-methylsulfanylphenyl)benzimidazole
CID 162735811
8-methyl-2-(4-methylsulfonylphenyl)-6-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 162735686
6-[1-(1-cyclopropylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine
CID 162735603
6-bromo-7-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine
CID 115404929
7-(1-ethylpiperidin-4-yl)-9-methyl-2-(2-methylisoindol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 165024726
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
2-(4-methylphenyl)-6-methylsulfanylimidazo[1,2-a]pyridine
CID 15179822

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine?
The IUPAC name of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine (CID 166980546) is 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine is CCC1CC(N2CCC(c3cc(C)c4nc(-c5ccc(SC)cc5)cn4c3)CC2)CC(C)N1C(C)C.
What is the InChIKey of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine?
The InChIKey is VORFZZAUDSPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4S/c1-7-27-18-28(17-23(5)35(27)21(2)3)33-14-12-24(13-15-33)26-16-22(4)31-32-30(20-34(31)19-26)25-8-10-29(36-6)11-9-25/h8-11,16,19-21,23-24,27-28H,7,12-15,17-18H2,1-6H3.
What are the key properties of 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine?
6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine has a molecular weight of 504.79 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-ethyl-6-methyl-1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-8-methyl-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 166980546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).