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

C21H27N5O2S — CID 40854775

IUPACN-[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
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C21H27N5O2S/c1-25-14-22-24-21(25)29-13-19(27)23-17-10-8-16(9-11-17)20(28)26-12-4-6-15-5-2-3-7-18(15)26/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,23,27)/t15-,18-/m1/s1
InChIKeyAGFYWEQNZQVXMV-CRAIPNDOSA-N
MW413.55 g/mol
LogP3.34
Rot. Bonds5

About 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

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 (PubChem CID 40854775) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID40854775
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[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
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C21H27N5O2S/c1-25-14-22-24-21(25)29-13-19(27)23-17-10-8-16(9-11-17)20(28)26-12-4-6-15-5-2-3-7-18(15)26/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,23,27)/t15-,18-/m1/s1
InChIKeyAGFYWEQNZQVXMV-CRAIPNDOSA-N
XLogP3.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5026538
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498
N-[3-(3-methylpiperidine-1-carbonyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43008293
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2336442
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide
CID 24685093
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41187919
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3325325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is AGFYWEQNZQVXMV-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-25-14-22-24-21(25)29-13-19(27)23-17-10-8-16(9-11-17)20(28)26-12-4-6-15-5-2-3-7-18(15)26/h8-11,14-15,18H,2-7,12-13H2,1H3,(H,23,27)/t15-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40854775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).