2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride

C21H29Cl3N4O2S — CID 162330702

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride
SMILESCN(C)Cc1ccc(CSCC/N=C2\CC(=O)C(Cc3cccnc3)=CN2)o1.Cl.Cl.Cl
InChIInChI=1S/C21H26N4O2S.3ClH/c1-25(2)14-18-5-6-19(27-18)15-28-9-8-23-21-11-20(26)17(13-24-21)10-16-4-3-7-22-12-16;;;/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,24);3*1H
InChIKeyBHMLMRNSMDRLOD-UHFFFAOYSA-N
MW507.92 g/mol
LogP4.32
Rot. Bonds9

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride (PubChem CID 162330702) has the molecular formula C21H29Cl3N4O2S and a molecular weight of 507.92 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride
PubChem CID162330702
Molecular FormulaC21H29Cl3N4O2S
Molecular Weight507.92 g/mol
Exact Mass506.11
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride
SMILESCN(C)Cc1ccc(CSCC/N=C2\CC(=O)C(Cc3cccnc3)=CN2)o1.Cl.Cl.Cl
InChIInChI=1S/C21H26N4O2S.3ClH/c1-25(2)14-18-5-6-19(27-18)15-28-9-8-23-21-11-20(26)17(13-24-21)10-16-4-3-7-22-12-16;;;/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,24);3*1H
InChIKeyBHMLMRNSMDRLOD-UHFFFAOYSA-N
XLogP4.32
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
1-[5-[2-[[1,1-dioxo-4-(pyridin-3-ylmethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 135702432
2-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-pyridin-3-ylethanol
CID 70357029
N-cyano-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]methanimidamide
CID 10801728
2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
CID 23452155
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
CID 3862756
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine
CID 50989045
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
1-[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128999142
N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride
CID 131712297
N-cyclohexyl-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 118779766

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride (CID 162330702) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride is CN(C)Cc1ccc(CSCC/N=C2\CC(=O)C(Cc3cccnc3)=CN2)o1.Cl.Cl.Cl.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride?
The InChIKey is BHMLMRNSMDRLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.3ClH/c1-25(2)14-18-5-6-19(27-18)15-28-9-8-23-21-11-20(26)17(13-24-21)10-16-4-3-7-22-12-16;;;/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,24);3*1H.
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride has a molecular weight of 507.92 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride is sourced from PubChem (CID 162330702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).