3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile

C14H18N4OS — CID 111434688

IUPAC3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(CNCCSCCCO)n2c1
InChIInChI=1S/C14H18N4OS/c15-8-12-2-3-14-17-10-13(18(14)11-12)9-16-4-7-20-6-1-5-19/h2-3,10-11,16,19H,1,4-7,9H2
InChIKeyOUIUCWSPQFKPIJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.41
Rot. Bonds8

About 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 111434688) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID111434688
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(CNCCSCCCO)n2c1
InChIInChI=1S/C14H18N4OS/c15-8-12-2-3-14-17-10-13(18(14)11-12)9-16-4-7-20-6-1-5-19/h2-3,10-11,16,19H,1,4-7,9H2
InChIKeyOUIUCWSPQFKPIJ-UHFFFAOYSA-N
XLogP1.41
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(3-hydroxy-4-methylpentyl)amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 111468076
3-[[(2,2-diethyl-4-hydroxybutyl)amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 111498712
4-[(6-cyanoimidazo[1,2-a]pyridin-3-yl)methylamino]-N,N-diethylbutanamide
CID 119136123
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
CID 111104955
3-[[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 119136114
N-[(6-chloroimidazo[1,2-a]pyridin-3-yl)methyl]-2-methylsulfanylethanamine
CID 115641531
3-[[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 111434676
3-[[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 166355076
3-[[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 119136092
3-[2-[(1-methylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649017
3-[[(6-bromoimidazo[1,2-a]pyrazin-3-yl)methylamino]methyl]benzonitrile
CID 79165705
3-[[[(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-hydroxycyclopentyl]amino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 167961119

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 111434688) is 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(CNCCSCCCO)n2c1.
What is the InChIKey of 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is OUIUCWSPQFKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c15-8-12-2-3-14-17-10-13(18(14)11-12)9-16-4-7-20-6-1-5-19/h2-3,10-11,16,19H,1,4-7,9H2.
What are the key properties of 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 290.39 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 111434688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).