2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide

C21H30N3OS+ — CID 11931563

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29N3OS/c1-15(21-22-17-10-4-6-12-19(17)26-21)23(2)20(25)14-24-13-7-9-16-8-3-5-11-18(16)24/h4,6,10,12,15-16,18H,3,5,7-9,11,13-14H2,1-2H3/p+1/t15-,16+,18-/m0/s1
InChIKeyAWHIZOAUXQRCQO-JZXOWHBKSA-O
MW372.56 g/mol
LogP3.05
Rot. Bonds4

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide (PubChem CID 11931563) has the molecular formula C21H30N3OS+ and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
PubChem CID11931563
Molecular FormulaC21H30N3OS+
Molecular Weight372.56 g/mol
Exact Mass372.21
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29N3OS/c1-15(21-22-17-10-4-6-12-19(17)26-21)23(2)20(25)14-24-13-7-9-16-8-3-5-11-18(16)24/h4,6,10,12,15-16,18H,3,5,7-9,11,13-14H2,1-2H3/p+1/t15-,16+,18-/m0/s1
InChIKeyAWHIZOAUXQRCQO-JZXOWHBKSA-O
XLogP3.05
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931564
methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754564
ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772899
methyl (3R)-2-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 11932099
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 11928190
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-methylacetamide
CID 8786547
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 40791826
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 24674349

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide (CID 11931563) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?
The InChIKey is AWHIZOAUXQRCQO-JZXOWHBKSA-O. The full InChI is InChI=1S/C21H29N3OS/c1-15(21-22-17-10-4-6-12-19(17)26-21)23(2)20(25)14-24-13-7-9-16-8-3-5-11-18(16)24/h4,6,10,12,15-16,18H,3,5,7-9,11,13-14H2,1-2H3/p+1/t15-,16+,18-/m0/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide has a molecular weight of 372.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 11931563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).