N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C22H28N4O2S — CID 40723527

IUPACN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C22H28N4O2S/c1-25-14-12-23-22(25)29-15-20(27)24-18-10-8-17(9-11-18)21(28)26-13-4-6-16-5-2-3-7-19(16)26/h8-12,14,16,19H,2-7,13,15H2,1H3,(H,24,27)/t16-,19-/m0/s1
InChIKeyLCRJDROWKZMLMR-LPHOPBHVSA-N
MW412.56 g/mol
LogP3.95
Rot. Bonds5

About N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 40723527) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID40723527
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C22H28N4O2S/c1-25-14-12-23-22(25)29-15-20(27)24-18-10-8-17(9-11-18)21(28)26-13-4-6-16-5-2-3-7-19(16)26/h8-12,14,16,19H,2-7,13,15H2,1H3,(H,24,27)/t16-,19-/m0/s1
InChIKeyLCRJDROWKZMLMR-LPHOPBHVSA-N
XLogP3.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide with MolForge

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Related Compounds

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40854775
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide
CID 24685093
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129419863
N-[4-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 99786618
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 24504496
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 17447356
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129376758
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2945851
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 40723527) is N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is LCRJDROWKZMLMR-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25-14-12-23-22(25)29-15-20(27)24-18-10-8-17(9-11-18)21(28)26-13-4-6-16-5-2-3-7-19(16)26/h8-12,14,16,19H,2-7,13,15H2,1H3,(H,24,27)/t16-,19-/m0/s1.
What are the key properties of N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 412.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 40723527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).