N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride

C17H18Cl2N4OS — CID 67745966

IUPACN-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=Cc1cccnc1)NCCSc1cccc2nccn12
InChIInChI=1S/C17H16N4OS.2ClH/c22-16(7-6-14-3-2-8-18-13-14)20-10-12-23-17-5-1-4-15-19-9-11-21(15)17;;/h1-9,11,13H,10,12H2,(H,20,22);2*1H
InChIKeyWSEUHVCCZRRQLX-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.49
Rot. Bonds6

About N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride

N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride (PubChem CID 67745966) has the molecular formula C17H18Cl2N4OS and a molecular weight of 397.33 g/mol. Its IUPAC name is N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride
PubChem CID67745966
Molecular FormulaC17H18Cl2N4OS
Molecular Weight397.33 g/mol
Exact Mass396.06
IUPAC NameN-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=Cc1cccnc1)NCCSc1cccc2nccn12
InChIInChI=1S/C17H16N4OS.2ClH/c22-16(7-6-14-3-2-8-18-13-14)20-10-12-23-17-5-1-4-15-19-9-11-21(15)17;;/h1-9,11,13H,10,12H2,(H,20,22);2*1H
InChIKeyWSEUHVCCZRRQLX-UHFFFAOYSA-N
XLogP3.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride?
The IUPAC name of N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride (CID 67745966) is N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride.
What is the SMILES notation for N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride?
The canonical SMILES for N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride is Cl.Cl.O=C(C=Cc1cccnc1)NCCSc1cccc2nccn12.
What is the InChIKey of N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride?
The InChIKey is WSEUHVCCZRRQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS.2ClH/c22-16(7-6-14-3-2-8-18-13-14)20-10-12-23-17-5-1-4-15-19-9-11-21(15)17;;/h1-9,11,13H,10,12H2,(H,20,22);2*1H.
What are the key properties of N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride?
N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride has a molecular weight of 397.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)-3-pyridin-3-ylprop-2-enamide;dihydrochloride is sourced from PubChem (CID 67745966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).