5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole

C17H24N4OS — CID 95625750

IUPAC5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCCS[C@@H]1CCCCN([C@@H](C)c2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C17H24N4OS/c1-3-23-15-8-4-5-10-21(12-15)13(2)17-19-16(20-22-17)14-7-6-9-18-11-14/h6-7,9,11,13,15H,3-5,8,10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyCFBXXFHLHSCIDB-DZGCQCFKSA-N
MW332.47 g/mol
LogP3.80
Rot. Bonds5

About 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 95625750) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID95625750
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCCS[C@@H]1CCCCN([C@@H](C)c2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C17H24N4OS/c1-3-23-15-8-4-5-10-21(12-15)13(2)17-19-16(20-22-17)14-7-6-9-18-11-14/h6-7,9,11,13,15H,3-5,8,10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyCFBXXFHLHSCIDB-DZGCQCFKSA-N
XLogP3.80
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[1-[3-(oxan-4-yl)azepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 167851588
(3S,4R)-4-phenyl-1-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120761263
1-adamantyl-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 78833873
3-(4-methoxyphenyl)-1-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]propan-1-one
CID 71931446
N-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
CID 86913250
N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 62627315
5-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78835447
2-methyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 82688928
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
1-[2-oxo-2-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethylamino]ethyl]piperidine-4-carboxamide
CID 70788768
2,6-dimethyl-4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 47012753

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 95625750) is 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole is CCS[C@@H]1CCCCN([C@@H](C)c2nc(-c3cccnc3)no2)C1.
What is the InChIKey of 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is CFBXXFHLHSCIDB-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-23-15-8-4-5-10-21(12-15)13(2)17-19-16(20-22-17)14-7-6-9-18-11-14/h6-7,9,11,13,15H,3-5,8,10,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 332.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 95625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).