3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride

C18H27Cl2N5OS — CID 166597818

IUPAC3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride
SMILESCc1ncc2c(c1-c1noc(CSCCN3CCCC3)n1)CCNC2.Cl.Cl
InChIInChI=1S/C18H25N5OS.2ClH/c1-13-17(15-4-5-19-10-14(15)11-20-13)18-21-16(24-22-18)12-25-9-8-23-6-2-3-7-23;;/h11,19H,2-10,12H2,1H3;2*1H
InChIKeyZVPYHFXICAIUJJ-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.26
Rot. Bonds6

About 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride (PubChem CID 166597818) has the molecular formula C18H27Cl2N5OS and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride.

Molecular Properties

Compound Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride
PubChem CID166597818
Molecular FormulaC18H27Cl2N5OS
Molecular Weight432.42 g/mol
Exact Mass431.13
IUPAC Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride
SMILESCc1ncc2c(c1-c1noc(CSCCN3CCCC3)n1)CCNC2.Cl.Cl
InChIInChI=1S/C18H25N5OS.2ClH/c1-13-17(15-4-5-19-10-14(15)11-20-13)18-21-16(24-22-18)12-25-9-8-23-6-2-3-7-23;;/h11,19H,2-10,12H2,1H3;2*1H
InChIKeyZVPYHFXICAIUJJ-UHFFFAOYSA-N
XLogP3.26
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride with MolForge

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Related Compounds

5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597715
5-[3-(4-fluorophenyl)propyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597798
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 166597730
5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole
CID 45210947
5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597784
5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597758
3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzoxazol-2-one;hydrochloride
CID 166597718
4,6-dimethyl-3-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dihydroindol-2-one;hydrochloride
CID 171991722
5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597746
1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;hydrochloride
CID 166597725
5-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole
CID 28739121
5-(3,5-dimethylfuran-2-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597894

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride?
The IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride (CID 166597818) is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride.
What is the SMILES notation for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride?
The canonical SMILES for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride is Cc1ncc2c(c1-c1noc(CSCCN3CCCC3)n1)CCNC2.Cl.Cl.
What is the InChIKey of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride?
The InChIKey is ZVPYHFXICAIUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.2ClH/c1-13-17(15-4-5-19-10-14(15)11-20-13)18-21-16(24-22-18)12-25-9-8-23-6-2-3-7-23;;/h11,19H,2-10,12H2,1H3;2*1H.
What are the key properties of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride?
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride has a molecular weight of 432.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride is sourced from PubChem (CID 166597818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).