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

C18H18N4O2S — CID 29183415

IUPAC1-[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
SMILESCC(=O)c1cc(Cc2nc(-c3c(C)ncc4c3CCNC4)no2)cs1
InChIInChI=1S/C18H18N4O2S/c1-10-17(14-3-4-19-7-13(14)8-20-10)18-21-16(24-22-18)6-12-5-15(11(2)23)25-9-12/h5,8-9,19H,3-4,6-7H2,1-2H3
InChIKeyPRPAEXTXKSUVJB-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.94
Rot. Bonds4

About 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

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 (PubChem CID 29183415) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID29183415
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[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
SMILESCC(=O)c1cc(Cc2nc(-c3c(C)ncc4c3CCNC4)no2)cs1
InChIInChI=1S/C18H18N4O2S/c1-10-17(14-3-4-19-7-13(14)8-20-10)18-21-16(24-22-18)6-12-5-15(11(2)23)25-9-12/h5,8-9,19H,3-4,6-7H2,1-2H3
InChIKeyPRPAEXTXKSUVJB-UHFFFAOYSA-N
XLogP2.94
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole
CID 28729734
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole
CID 56852090
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-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154889638
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 29183415) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc(Cc2nc(-c3c(C)ncc4c3CCNC4)no2)cs1.
What is the InChIKey of 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?
The InChIKey is PRPAEXTXKSUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-10-17(14-3-4-19-7-13(14)8-20-10)18-21-16(24-22-18)6-12-5-15(11(2)23)25-9-12/h5,8-9,19H,3-4,6-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 354.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29183415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).