1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine

C15H14ClN3S — CID 133323288

IUPAC1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
SMILESCc1cnc(CCNc2cc3ccccc3c(Cl)n2)s1
InChIInChI=1S/C15H14ClN3S/c1-10-9-18-14(20-10)6-7-17-13-8-11-4-2-3-5-12(11)15(16)19-13/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyDMXCVHSHQZBZIO-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.31
Rot. Bonds4

About 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine

1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine (PubChem CID 133323288) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine.

Molecular Properties

Compound Name1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
PubChem CID133323288
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
SMILESCc1cnc(CCNc2cc3ccccc3c(Cl)n2)s1
InChIInChI=1S/C15H14ClN3S/c1-10-9-18-14(20-10)6-7-17-13-8-11-4-2-3-5-12(11)15(16)19-13/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyDMXCVHSHQZBZIO-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine?
The IUPAC name of 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine (CID 133323288) is 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine.
What is the SMILES notation for 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine?
The canonical SMILES for 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine is Cc1cnc(CCNc2cc3ccccc3c(Cl)n2)s1.
What is the InChIKey of 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine?
The InChIKey is DMXCVHSHQZBZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-10-9-18-14(20-10)6-7-17-13-8-11-4-2-3-5-12(11)15(16)19-13/h2-5,8-9H,6-7H2,1H3,(H,17,19).
What are the key properties of 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine?
1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine has a molecular weight of 303.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine is sourced from PubChem (CID 133323288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).