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

C15H19FN2OS — CID 107033170

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
SMILESO=C(NC1CCN2CCCC2C1)c1ccc(F)c(S)c1
InChIInChI=1S/C15H19FN2OS/c16-13-4-3-10(8-14(13)20)15(19)17-11-5-7-18-6-1-2-12(18)9-11/h3-4,8,11-12,20H,1-2,5-7,9H2,(H,17,19)
InChIKeyOYSHQTSWISRXRD-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.47
Rot. Bonds2

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

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide (PubChem CID 107033170) 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-7-yl)-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
PubChem CID107033170
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
SMILESO=C(NC1CCN2CCCC2C1)c1ccc(F)c(S)c1
InChIInChI=1S/C15H19FN2OS/c16-13-4-3-10(8-14(13)20)15(19)17-11-5-7-18-6-1-2-12(18)9-11/h3-4,8,11-12,20H,1-2,5-7,9H2,(H,17,19)
InChIKeyOYSHQTSWISRXRD-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-7-yl)-4-fluorobenzamide
CID 113223634
N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide
CID 97314015
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
CID 107025814
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dichloropyridine-4-carboxamide
CID 112731766
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5,6-dichloropyridine-3-carboxamide
CID 78968147
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
CID 112729017
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dihydroxybenzamide
CID 103890321
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrazole-4-carboxamide
CID 113225212
N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide
CID 107121293

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide (CID 107033170) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide is O=C(NC1CCN2CCCC2C1)c1ccc(F)c(S)c1.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide?
The InChIKey is OYSHQTSWISRXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c16-13-4-3-10(8-14(13)20)15(19)17-11-5-7-18-6-1-2-12(18)9-11/h3-4,8,11-12,20H,1-2,5-7,9H2,(H,17,19).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-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-7-yl)-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107033170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).