5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride

C15H20ClN3OS — CID 120903904

IUPAC5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCCOc1ccc2c(c1)CCN(Cc1cnc(N)s1)C2.Cl
InChIInChI=1S/C15H19N3OS.ClH/c1-2-19-13-4-3-12-9-18(6-5-11(12)7-13)10-14-8-17-15(16)20-14;/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,16,17);1H
InChIKeyQTDMRKPEUPMXDR-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.10
Rot. Bonds4

About 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride

5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 120903904) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID120903904
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
SMILESCCOc1ccc2c(c1)CCN(Cc1cnc(N)s1)C2.Cl
InChIInChI=1S/C15H19N3OS.ClH/c1-2-19-13-4-3-12-9-18(6-5-11(12)7-13)10-14-8-17-15(16)20-14;/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,16,17);1H
InChIKeyQTDMRKPEUPMXDR-UHFFFAOYSA-N
XLogP3.10
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride (CID 120903904) is 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride is CCOc1ccc2c(c1)CCN(Cc1cnc(N)s1)C2.Cl.
What is the InChIKey of 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is QTDMRKPEUPMXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS.ClH/c1-2-19-13-4-3-12-9-18(6-5-11(12)7-13)10-14-8-17-15(16)20-14;/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,16,17);1H.
What are the key properties of 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride?
5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 325.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 120903904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).