(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C19H22N2S — CID 59036144

IUPAC(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1cc(Sc2ccc([C@@H]3CCCC4CCCN43)cc2)ccn1
InChIInChI=1S/C19H22N2S/c1-3-16-4-2-14-21(16)19(5-1)15-6-8-17(9-7-15)22-18-10-12-20-13-11-18/h6-13,16,19H,1-5,14H2/t16?,19-/m0/s1
InChIKeyDXRRXCMARRENIS-CVMIBEPCSA-N
MW310.47 g/mol
LogP4.92
Rot. Bonds3

About (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 59036144) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID59036144
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1cc(Sc2ccc([C@@H]3CCCC4CCCN43)cc2)ccn1
InChIInChI=1S/C19H22N2S/c1-3-16-4-2-14-21(16)19(5-1)15-6-8-17(9-7-15)22-18-10-12-20-13-11-18/h6-13,16,19H,1-5,14H2/t16?,19-/m0/s1
InChIKeyDXRRXCMARRENIS-CVMIBEPCSA-N
XLogP4.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine with MolForge

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Related Compounds

3-[4-[(3R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]phenyl]sulfanylaniline
CID 54384413
N-[2-[4-[(5R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]phenyl]sulfanylphenyl]acetamide
CID 67906498
1-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 91060176
4-(2-pyridin-3-ylpyrrolidin-1-yl)cyclohexan-1-ol
CID 114762411
(2R)-1-cyclopentyl-2-(1H-pyrazol-5-yl)piperidine
CID 95808772
5-[(2R)-1-(oxan-4-yl)pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 99611541
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036186
(3R,8aR)-3-(4-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 59036125
3-(2-phenylpyrrolidin-1-yl)azepane
CID 114218538
1-(azetidin-3-yl)-2-thiophen-3-ylpyrrolidine;hydrochloride
CID 130747704
(2S)-2-pyridin-4-ylpyrrolidine-1-sulfinic acid
CID 157037060

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 59036144) is (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is c1cc(Sc2ccc([C@@H]3CCCC4CCCN43)cc2)ccn1.
What is the InChIKey of (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is DXRRXCMARRENIS-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H22N2S/c1-3-16-4-2-14-21(16)19(5-1)15-6-8-17(9-7-15)22-18-10-12-20-13-11-18/h6-13,16,19H,1-5,14H2/t16?,19-/m0/s1.
What are the key properties of (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 310.47 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-pyridin-4-ylsulfanylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 59036144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).