N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine

C18H13ClN4OS — CID 170435872

IUPACN-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cnsc4)ccc23)cn1
InChIInChI=1S/C18H13ClN4OS/c19-17-4-1-14(9-21-17)23-18-16-3-2-15(7-13(16)5-6-20-18)24-10-12-8-22-25-11-12/h1-9,11H,10H2,(H,20,23)
InChIKeyJVORKFYNMZSTSI-UHFFFAOYSA-N
MW368.85 g/mol
LogP5.06
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine (PubChem CID 170435872) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
PubChem CID170435872
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC NameN-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cnsc4)ccc23)cn1
InChIInChI=1S/C18H13ClN4OS/c19-17-4-1-14(9-21-17)23-18-16-3-2-15(7-13(16)5-6-20-18)24-10-12-8-22-25-11-12/h1-9,11H,10H2,(H,20,23)
InChIKeyJVORKFYNMZSTSI-UHFFFAOYSA-N
XLogP5.06
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.85
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine
CID 170614527
N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine (CID 170435872) is N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(OCc4cnsc4)ccc23)cn1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine?
The InChIKey is JVORKFYNMZSTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-17-4-1-14(9-21-17)23-18-16-3-2-15(7-13(16)5-6-20-18)24-10-12-8-22-25-11-12/h1-9,11H,10H2,(H,20,23).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine has a molecular weight of 368.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine is sourced from PubChem (CID 170435872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).