[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride

C20H25ClN4OS — CID 154921909

IUPAC[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride
SMILESCl.NC1[C@@H]2CC[C@H]1CN(C(=O)C1CCc3sc(-c4ccncc4)nc3C1)C2
InChIInChI=1S/C20H24N4OS.ClH/c21-18-14-1-2-15(18)11-24(10-14)20(25)13-3-4-17-16(9-13)23-19(26-17)12-5-7-22-8-6-12;/h5-8,13-15,18H,1-4,9-11,21H2;1H/t13?,14-,15+,18?;
InChIKeyZEAIIMNRONLERY-QGDHZHAGSA-N
MW404.97 g/mol
LogP2.93
Rot. Bonds2

About [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride

[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride (PubChem CID 154921909) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride
PubChem CID154921909
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride
SMILESCl.NC1[C@@H]2CC[C@H]1CN(C(=O)C1CCc3sc(-c4ccncc4)nc3C1)C2
InChIInChI=1S/C20H24N4OS.ClH/c21-18-14-1-2-15(18)11-24(10-14)20(25)13-3-4-17-16(9-13)23-19(26-17)12-5-7-22-8-6-12;/h5-8,13-15,18H,1-4,9-11,21H2;1H/t13?,14-,15+,18?;
InChIKeyZEAIIMNRONLERY-QGDHZHAGSA-N
XLogP2.93
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride 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-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 138377906
N-(4-aminocyclohexyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138380021
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138381472
N-(cyclobutylmethyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138386516
2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138379319
N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382033
N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138378744
N-ethyl-N-(2-methoxyethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384560
(2-ethylpiperidin-1-yl)-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203448
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138383058
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138387753

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride?
The IUPAC name of [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride (CID 154921909) is [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride is Cl.NC1[C@@H]2CC[C@H]1CN(C(=O)C1CCc3sc(-c4ccncc4)nc3C1)C2.
What is the InChIKey of [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride?
The InChIKey is ZEAIIMNRONLERY-QGDHZHAGSA-N. The full InChI is InChI=1S/C20H24N4OS.ClH/c21-18-14-1-2-15(18)11-24(10-14)20(25)13-3-4-17-16(9-13)23-19(26-17)12-5-7-22-8-6-12;/h5-8,13-15,18H,1-4,9-11,21H2;1H/t13?,14-,15+,18?;.
What are the key properties of [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride?
[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride has a molecular weight of 404.97 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 154921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).