3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C16H23N3O2S — CID 86769691

IUPAC3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCC(CNC(=O)N1CC(=O)NC2CCCCC21)c1ccsc1
InChIInChI=1S/C16H23N3O2S/c1-11(12-6-7-22-10-12)8-17-16(21)19-9-15(20)18-13-4-2-3-5-14(13)19/h6-7,10-11,13-14H,2-5,8-9H2,1H3,(H,17,21)(H,18,20)
InChIKeyGKTBXBKXZCSWOR-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.30
Rot. Bonds3

About 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 86769691) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID86769691
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCC(CNC(=O)N1CC(=O)NC2CCCCC21)c1ccsc1
InChIInChI=1S/C16H23N3O2S/c1-11(12-6-7-22-10-12)8-17-16(21)19-9-15(20)18-13-4-2-3-5-14(13)19/h6-7,10-11,13-14H,2-5,8-9H2,1H3,(H,17,21)(H,18,20)
InChIKeyGKTBXBKXZCSWOR-UHFFFAOYSA-N
XLogP2.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

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Related Compounds

(3S)-3-(2-amino-2-oxoethyl)-N-[(2S)-2-thiophen-3-ylpropyl]piperidine-1-carboxamide
CID 97019926
N-(cyclopentylmethyl)-2-thiophen-3-ylpropan-1-amine
CID 115907862
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97019953
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703966
1-[(1-hydroxycyclopentyl)methyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111509669
4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 120992526
1-[(3R)-piperidin-3-yl]-N-[(2R)-2-thiophen-3-ylpropyl]-1,2,4-triazole-3-carboxamide
CID 129488911
1-(4-fluorophenyl)-N-[(2R)-2-thiophen-3-ylpropyl]triazole-4-carboxamide
CID 95907391
1-[3-(2-oxoimidazolidin-1-yl)phenyl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 95904318
2,2-dimethyl-N-(2-thiophen-3-ylpropyl)cyclopentan-1-amine
CID 115726200
1-[(9R)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234996
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234998

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 86769691) is 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is CC(CNC(=O)N1CC(=O)NC2CCCCC21)c1ccsc1.
What is the InChIKey of 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is GKTBXBKXZCSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11(12-6-7-22-10-12)8-17-16(21)19-9-15(20)18-13-4-2-3-5-14(13)19/h6-7,10-11,13-14H,2-5,8-9H2,1H3,(H,17,21)(H,18,20).
What are the key properties of 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-thiophen-3-ylpropyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 86769691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).