5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide

C23H26FN5O2S — CID 176964447

IUPAC5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESCNC(=O)c1ncc(N2CCN([C@H]3CC[C@@H](c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)s1
InChIInChI=1S/C23H26FN5O2S/c1-25-22(31)23-26-13-19(32-23)29-9-7-28(8-10-29)16-6-5-14(11-16)18-12-15-3-2-4-17(24)20(15)21(30)27-18/h2-4,12-14,16H,5-11H2,1H3,(H,25,31)(H,27,30)/t14-,16+/m1/s1
InChIKeyNIHQKSUVLXNURR-ZBFHGGJFSA-N
MW455.56 g/mol
LogP2.94
Rot. Bonds4

About 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide

5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 176964447) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
PubChem CID176964447
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESCNC(=O)c1ncc(N2CCN([C@H]3CC[C@@H](c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)s1
InChIInChI=1S/C23H26FN5O2S/c1-25-22(31)23-26-13-19(32-23)29-9-7-28(8-10-29)16-6-5-14(11-16)18-12-15-3-2-4-17(24)20(15)21(30)27-18/h2-4,12-14,16H,5-11H2,1H3,(H,25,31)(H,27,30)/t14-,16+/m1/s1
InChIKeyNIHQKSUVLXNURR-ZBFHGGJFSA-N
XLogP2.94
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 176964668
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964503
8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964421
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
CID 176964568
8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964616
3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
CID 176964610
5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964801
5-[4-[(1S)-3-tert-butylcyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 176965172
8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964526
N-methyl-5-[4-[(1R,3R)-3-(5-oxo-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-7-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964547
potassium;5-(4-cyclopentylpiperazin-1-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane
CID 176964697
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964834

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide (CID 176964447) is 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide is CNC(=O)c1ncc(N2CCN([C@H]3CC[C@@H](c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)s1.
What is the InChIKey of 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is NIHQKSUVLXNURR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-25-22(31)23-26-13-19(32-23)29-9-7-28(8-10-29)16-6-5-14(11-16)18-12-15-3-2-4-17(24)20(15)21(30)27-18/h2-4,12-14,16H,5-11H2,1H3,(H,25,31)(H,27,30)/t14-,16+/m1/s1.
What are the key properties of 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide?
5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 176964447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).