N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine

C15H15N3S — CID 63242304

IUPACN-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESc1cc(CNCCc2nccs2)c2ccncc2c1
InChIInChI=1S/C15H15N3S/c1-2-12-10-16-6-4-14(12)13(3-1)11-17-7-5-15-18-8-9-19-15/h1-4,6,8-10,17H,5,7,11H2
InChIKeyNCSSSUXXDPKIFX-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.02
Rot. Bonds5

About N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine

N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 63242304) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID63242304
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC NameN-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESc1cc(CNCCc2nccs2)c2ccncc2c1
InChIInChI=1S/C15H15N3S/c1-2-12-10-16-6-4-14(12)13(3-1)11-17-7-5-15-18-8-9-19-15/h1-4,6,8-10,17H,5,7,11H2
InChIKeyNCSSSUXXDPKIFX-UHFFFAOYSA-N
XLogP3.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
CID 63242570
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196174
N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626991
2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112554405
N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923096
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
ethyl 2-(isoquinolin-5-ylmethylamino)acetate
CID 62824255
N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
CID 62824788
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
3-(cyclopropylmethoxy)-N-(isoquinolin-5-ylmethyl)propan-1-amine
CID 62823710
4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730832
N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62823909

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine (CID 63242304) is N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine is c1cc(CNCCc2nccs2)c2ccncc2c1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is NCSSSUXXDPKIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-12-10-16-6-4-14(12)13(3-1)11-17-7-5-15-18-8-9-19-15/h1-4,6,8-10,17H,5,7,11H2.
What are the key properties of N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 269.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 63242304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).