1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone

C17H18N6O2S — CID 29183944

IUPAC1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccn[nH]3)n2)C1
InChIInChI=1S/C17H18N6O2S/c1-10-15(16-20-17(25-22-16)13-3-5-19-21-13)12-4-6-23(14(24)9-26-2)8-11(12)7-18-10/h3,5,7H,4,6,8-9H2,1-2H3,(H,19,21)
InChIKeyXPCWTASOVAKKCR-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.08
Rot. Bonds4

About 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone

1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone (PubChem CID 29183944) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
PubChem CID29183944
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccn[nH]3)n2)C1
InChIInChI=1S/C17H18N6O2S/c1-10-15(16-20-17(25-22-16)13-3-5-19-21-13)12-4-6-23(14(24)9-26-2)8-11(12)7-18-10/h3,5,7H,4,6,8-9H2,1-2H3,(H,19,21)
InChIKeyXPCWTASOVAKKCR-UHFFFAOYSA-N
XLogP2.08
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone (CID 29183944) is 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccn[nH]3)n2)C1.
What is the InChIKey of 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
The InChIKey is XPCWTASOVAKKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-10-15(16-20-17(25-22-16)13-3-5-19-21-13)12-4-6-23(14(24)9-26-2)8-11(12)7-18-10/h3,5,7H,4,6,8-9H2,1-2H3,(H,19,21).
What are the key properties of 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone?
1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone has a molecular weight of 370.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 29183944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).