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

C16H22N2OS — CID 78876366

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC2CCN3CCCCC23)cc1
InChIInChI=1S/C16H22N2OS/c1-20-13-7-5-12(6-8-13)16(19)17-14-9-11-18-10-3-2-4-15(14)18/h5-8,14-15H,2-4,9-11H2,1H3,(H,17,19)
InChIKeyLZZYWMWODBBASG-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.77
Rot. Bonds3

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

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide (PubChem CID 78876366) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
PubChem CID78876366
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC2CCN3CCCCC23)cc1
InChIInChI=1S/C16H22N2OS/c1-20-13-7-5-12(6-8-13)16(19)17-14-9-11-18-10-3-2-4-15(14)18/h5-8,14-15H,2-4,9-11H2,1H3,(H,17,19)
InChIKeyLZZYWMWODBBASG-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
CID 107025894
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
N-[(1S,2S)-2-methylcyclohexyl]-4-methylsulfanylbenzamide
CID 8624319
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-1-yl)-3-fluorobenzamide
CID 47036307
4-fluoro-N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcycloheptyl]benzamide
CID 110128189
N-cyclohexyl-4-methylsulfanylbenzamide
CID 60645846
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 100839340
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
CID 94121435
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-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide (CID 78876366) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC2CCN3CCCCC23)cc1.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide?
The InChIKey is LZZYWMWODBBASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-20-13-7-5-12(6-8-13)16(19)17-14-9-11-18-10-3-2-4-15(14)18/h5-8,14-15H,2-4,9-11H2,1H3,(H,17,19).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide has a molecular weight of 290.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 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-methylsulfanylbenzamide is sourced from PubChem (CID 78876366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).