N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide

C22H32N2O2S — CID 75279875

IUPACN-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide
SMILESCC(C)(C)C1CC(=O)NC2CC(NC(=O)CCSc3ccccc3)CCC21
InChIInChI=1S/C22H32N2O2S/c1-22(2,3)18-14-21(26)24-19-13-15(9-10-17(18)19)23-20(25)11-12-27-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyYFGQOFCCOLHISD-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.00
Rot. Bonds5

About N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide

N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide (PubChem CID 75279875) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide
PubChem CID75279875
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC NameN-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide
SMILESCC(C)(C)C1CC(=O)NC2CC(NC(=O)CCSc3ccccc3)CCC21
InChIInChI=1S/C22H32N2O2S/c1-22(2,3)18-14-21(26)24-19-13-15(9-10-17(18)19)23-20(25)11-12-27-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyYFGQOFCCOLHISD-UHFFFAOYSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide with MolForge

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Related Compounds

N-(3-hydroxycyclohexyl)-3-phenylsulfanylpropanamide
CID 71786219
N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-phenylacetamide
CID 75280036
cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 106320189
N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-4-(dimethylsulfamoyl)benzamide
CID 75279813
N-cyclopropyl-3-(2-phenylsulfanylethylamino)propanamide
CID 55098586
N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-phenylbutanamide
CID 75280046
N-(2-oxo-4-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2-phenoxyacetamide
CID 75279024
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
3-(4-chlorophenyl)sulfanyl-N-(2-methylpiperidin-4-yl)propanamide
CID 120598283
N-(2-bicyclo[2.2.1]heptanyl)-3-phenylsulfanylpropanamide
CID 2899831
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
N-[2-(cyclopropylamino)-2-oxoethyl]-4-phenylsulfanylbutanamide
CID 18163734

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide (CID 75279875) is N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide is CC(C)(C)C1CC(=O)NC2CC(NC(=O)CCSc3ccccc3)CCC21.
What is the InChIKey of N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide?
The InChIKey is YFGQOFCCOLHISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-22(2,3)18-14-21(26)24-19-13-15(9-10-17(18)19)23-20(25)11-12-27-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide?
N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide has a molecular weight of 388.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 75279875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).