N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide

C26H26N4OS — CID 166786891

IUPACN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide
SMILESNc1ncc(-c2ccc3cnc(NC(=O)c4cccc(CC5CCCCC5)c4)cc3c2)s1
InChIInChI=1S/C26H26N4OS/c27-26-29-16-23(32-26)19-9-10-21-15-28-24(14-22(21)13-19)30-25(31)20-8-4-7-18(12-20)11-17-5-2-1-3-6-17/h4,7-10,12-17H,1-3,5-6,11H2,(H2,27,29)(H,28,30,31)
InChIKeyYIGGXBYANYOXEM-UHFFFAOYSA-N
MW442.59 g/mol
LogP6.32
Rot. Bonds5

About N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide

N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide (PubChem CID 166786891) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide
PubChem CID166786891
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC NameN-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide
SMILESNc1ncc(-c2ccc3cnc(NC(=O)c4cccc(CC5CCCCC5)c4)cc3c2)s1
InChIInChI=1S/C26H26N4OS/c27-26-29-16-23(32-26)19-9-10-21-15-28-24(14-22(21)13-19)30-25(31)20-8-4-7-18(12-20)11-17-5-2-1-3-6-17/h4,7-10,12-17H,1-3,5-6,11H2,(H2,27,29)(H,28,30,31)
InChIKeyYIGGXBYANYOXEM-UHFFFAOYSA-N
XLogP6.32
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 158242384
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
CID 145392365
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
CID 166787144
N-[3-(2-amino-1,3-thiazol-5-yl)-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138589244
N-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide
CID 166955080
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
CID 166786927
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
CID 158199774
N-(6-amino-2-pyridinyl)-3-[2-[3-[(6-amino-2-pyridinyl)carbamoyl]phenyl]ethyl]benzamide
CID 10983275
3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 170563322

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide?
The IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide (CID 166786891) is N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide.
What is the SMILES notation for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide?
The canonical SMILES for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide is Nc1ncc(-c2ccc3cnc(NC(=O)c4cccc(CC5CCCCC5)c4)cc3c2)s1.
What is the InChIKey of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide?
The InChIKey is YIGGXBYANYOXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c27-26-29-16-23(32-26)19-9-10-21-15-28-24(14-22(21)13-19)30-25(31)20-8-4-7-18(12-20)11-17-5-2-1-3-6-17/h4,7-10,12-17H,1-3,5-6,11H2,(H2,27,29)(H,28,30,31).
What are the key properties of N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide?
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide has a molecular weight of 442.59 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-3-(cyclohexylmethyl)benzamide is sourced from PubChem (CID 166786891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).