3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one

C20H21N5O4S — CID 166355547

IUPAC3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
SMILESO=c1[nH]c2c(cc1-c1noc(C3CCCN3S(=O)(=O)c3ccccc3)n1)CNCC2
InChIInChI=1S/C20H21N5O4S/c26-19-15(11-13-12-21-9-8-16(13)22-19)18-23-20(29-24-18)17-7-4-10-25(17)30(27,28)14-5-2-1-3-6-14/h1-3,5-6,11,17,21H,4,7-10,12H2,(H,22,26)
InChIKeyDYGKEMMLEIWIHA-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.60
Rot. Bonds4

About 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one

3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one (PubChem CID 166355547) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
PubChem CID166355547
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
SMILESO=c1[nH]c2c(cc1-c1noc(C3CCCN3S(=O)(=O)c3ccccc3)n1)CNCC2
InChIInChI=1S/C20H21N5O4S/c26-19-15(11-13-12-21-9-8-16(13)22-19)18-23-20(29-24-18)17-7-4-10-25(17)30(27,28)14-5-2-1-3-6-14/h1-3,5-6,11,17,21H,4,7-10,12H2,(H,22,26)
InChIKeyDYGKEMMLEIWIHA-UHFFFAOYSA-N
XLogP1.60
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

ethyl 4-[4-[3-(2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 166355635
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
3-(2-chlorophenyl)-5-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 3758767
2-methylpropyl 4-[3-(2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166355619
5-[1-(benzenesulfonyl)piperidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 56728144
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206284
3-methyl-N-[4-[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylphenyl]butanamide
CID 95116763
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 52515333
3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
5-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 92894119

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The IUPAC name of 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one (CID 166355547) is 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one is O=c1[nH]c2c(cc1-c1noc(C3CCCN3S(=O)(=O)c3ccccc3)n1)CNCC2.
What is the InChIKey of 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The InChIKey is DYGKEMMLEIWIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-19-15(11-13-12-21-9-8-16(13)22-19)18-23-20(29-24-18)17-7-4-10-25(17)30(27,28)14-5-2-1-3-6-14/h1-3,5-6,11,17,21H,4,7-10,12H2,(H,22,26).
What are the key properties of 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one has a molecular weight of 427.49 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 166355547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).