N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide

C15H19FN2OS — CID 107025814

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
SMILESO=C(NC1CCN2CCCCC12)c1ccc(F)c(S)c1
InChIInChI=1S/C15H19FN2OS/c16-11-5-4-10(9-14(11)20)15(19)17-12-6-8-18-7-2-1-3-13(12)18/h4-5,9,12-13,20H,1-3,6-8H2,(H,17,19)
InChIKeyZODKLYIBHIYBLB-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.47
Rot. Bonds2

About N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide (PubChem CID 107025814) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
PubChem CID107025814
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
SMILESO=C(NC1CCN2CCCCC12)c1ccc(F)c(S)c1
InChIInChI=1S/C15H19FN2OS/c16-11-5-4-10(9-14(11)20)15(19)17-12-6-8-18-7-2-1-3-13(12)18/h4-5,9,12-13,20H,1-3,6-8H2,(H,17,19)
InChIKeyZODKLYIBHIYBLB-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzamide
CID 47036307
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
CID 107025894
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
CID 94121435
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
CID 107033170
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
CID 78876366
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 94026325
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,6-dichloropyridine-4-carboxamide
CID 61041996
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-hydroxybenzamide
CID 54967315
3-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methylbenzamide
CID 79464819
N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-3,4-difluorobenzamide
CID 95285548
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
CID 100839712

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide (CID 107025814) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide is O=C(NC1CCN2CCCCC12)c1ccc(F)c(S)c1.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide?
The InChIKey is ZODKLYIBHIYBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c16-11-5-4-10(9-14(11)20)15(19)17-12-6-8-18-7-2-1-3-13(12)18/h4-5,9,12-13,20H,1-3,6-8H2,(H,17,19).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide has a molecular weight of 294.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107025814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).