N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide

C18H28N2OS — CID 134703703

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3ccsc3)C[C@@H]2C1
InChIInChI=1S/C18H28N2OS/c1-19(2)16-8-14-10-17(11-15(14)9-16)20(3)18(21)5-4-13-6-7-22-12-13/h6-7,12,14-17H,4-5,8-11H2,1-3H3/t14-,15+,16?,17?
InChIKeyBRPRNRAFMMPDRJ-RYTJFDOTSA-N
MW320.50 g/mol
LogP3.26
Rot. Bonds5

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide (PubChem CID 134703703) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide
PubChem CID134703703
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3ccsc3)C[C@@H]2C1
InChIInChI=1S/C18H28N2OS/c1-19(2)16-8-14-10-17(11-15(14)9-16)20(3)18(21)5-4-13-6-7-22-12-13/h6-7,12,14-17H,4-5,8-11H2,1-3H3/t14-,15+,16?,17?
InChIKeyBRPRNRAFMMPDRJ-RYTJFDOTSA-N
XLogP3.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide with MolForge

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 134704943
N-methyl-N-propan-2-ylsulfonyl-3-thiophen-3-ylpropanamide
CID 71974767
1-[methyl(3-thiophen-3-ylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120539458
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide
CID 135120037
N-methyl-3-phenyl-N-(3-phenylcyclobutyl)propanamide
CID 166696391
1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one
CID 105099932
1-(4,4-dimethylcyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 65390404
N-methyl-N-[(3S)-pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
CID 71641161
N-methyl-N-piperidin-4-yl-2-thiophen-3-ylacetamide;hydrochloride
CID 71641436
N-butyl-N-ethyl-3-thiophen-3-ylpropanamide
CID 86978752
N-cyclopropyl-4-[[methyl(3-thiophen-3-ylpropanoyl)amino]methyl]benzamide
CID 38397536
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-thiophen-3-ylpropanamide
CID 30492683

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide (CID 134703703) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3ccsc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide?
The InChIKey is BRPRNRAFMMPDRJ-RYTJFDOTSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-19(2)16-8-14-10-17(11-15(14)9-16)20(3)18(21)5-4-13-6-7-22-12-13/h6-7,12,14-17H,4-5,8-11H2,1-3H3/t14-,15+,16?,17?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide has a molecular weight of 320.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 134703703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).