methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate

C21H30N4O3S — CID 45180585

IUPACmethyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCc1c(C(=O)N2CCCCC2)nc2c(C)cccn12
InChIInChI=1S/C21H30N4O3S/c1-15-8-7-12-25-17(14-22-16(9-13-29-3)21(27)28-2)18(23-19(15)25)20(26)24-10-5-4-6-11-24/h7-8,12,16,22H,4-6,9-11,13-14H2,1-3H3
InChIKeyIMOZPYRRFGKEPK-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.65
Rot. Bonds8

About methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate

methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate (PubChem CID 45180585) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate
PubChem CID45180585
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCc1c(C(=O)N2CCCCC2)nc2c(C)cccn12
InChIInChI=1S/C21H30N4O3S/c1-15-8-7-12-25-17(14-22-16(9-13-29-3)21(27)28-2)18(23-19(15)25)20(26)24-10-5-4-6-11-24/h7-8,12,16,22H,4-6,9-11,13-14H2,1-3H3
InChIKeyIMOZPYRRFGKEPK-UHFFFAOYSA-N
XLogP2.65
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[3-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 42196675
methyl 2-[[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]-4-methylsulfanylbutanoate
CID 45247970
[8-methyl-3-[[[(2S)-1-pyridin-3-ylpropan-2-yl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 26404280
[8-methyl-3-[(1-pyridin-3-ylpropan-2-ylamino)methyl]imidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 45249556
[8-methyl-3-[[methyl(propan-2-yl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 56862032
[3-[(3-hydroxyazetidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 56863813
[3-[(3-imidazol-1-ylpropylamino)methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 26395566
[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 56861689
[8-methyl-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 56863882
azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42513954
[3-[[(2,2-dimethyloxan-4-yl)amino]methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-morpholin-4-ylmethanone
CID 45209587
azocan-1-yl-[5-[(2-methylsulfanylethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 45176633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate (CID 45180585) is methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NCc1c(C(=O)N2CCCCC2)nc2c(C)cccn12.
What is the InChIKey of methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate?
The InChIKey is IMOZPYRRFGKEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-8-7-12-25-17(14-22-16(9-13-29-3)21(27)28-2)18(23-19(15)25)20(26)24-10-5-4-6-11-24/h7-8,12,16,22H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate?
methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate has a molecular weight of 418.56 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 45180585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).