1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride

C16H24Cl2N4OS — CID 119485975

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
SMILESCc1ccc2nc(CSCC(=O)N3CCC(CN)C3)cn2c1.Cl.Cl
InChIInChI=1S/C16H22N4OS.2ClH/c1-12-2-3-15-18-14(9-20(15)7-12)10-22-11-16(21)19-5-4-13(6-17)8-19;;/h2-3,7,9,13H,4-6,8,10-11,17H2,1H3;2*1H
InChIKeyQUQWFGXFPPLUHY-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.53
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride (PubChem CID 119485975) has the molecular formula C16H24Cl2N4OS and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
PubChem CID119485975
Molecular FormulaC16H24Cl2N4OS
Molecular Weight391.37 g/mol
Exact Mass390.10
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
SMILESCc1ccc2nc(CSCC(=O)N3CCC(CN)C3)cn2c1.Cl.Cl
InChIInChI=1S/C16H22N4OS.2ClH/c1-12-2-3-15-18-14(9-20(15)7-12)10-22-11-16(21)19-5-4-13(6-17)8-19;;/h2-3,7,9,13H,4-6,8,10-11,17H2,1H3;2*1H
InChIKeyQUQWFGXFPPLUHY-UHFFFAOYSA-N
XLogP2.53
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354011
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride
CID 120659724
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone
CID 119663709
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119355795
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
CID 86984925
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one
CID 99802995
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;dihydrochloride
CID 119427592
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
N-butan-2-yl-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
CID 86920911
N-[(2-hydroxycyclopentyl)methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
CID 111471196
N-[2-(4-aminophenyl)ethyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide;dihydrochloride
CID 119548962

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride (CID 119485975) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride is Cc1ccc2nc(CSCC(=O)N3CCC(CN)C3)cn2c1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
The InChIKey is QUQWFGXFPPLUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.2ClH/c1-12-2-3-15-18-14(9-20(15)7-12)10-22-11-16(21)19-5-4-13(6-17)8-19;;/h2-3,7,9,13H,4-6,8,10-11,17H2,1H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride has a molecular weight of 391.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethanone;dihydrochloride is sourced from PubChem (CID 119485975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).