2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride

C17H22Cl2FN3O2S — CID 120882813

IUPAC2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCOC(C)c1ncc(C(=O)Nc2ccc3c(c2F)CCNC3)s1.Cl.Cl
InChIInChI=1S/C17H20FN3O2S.2ClH/c1-3-23-10(2)17-20-9-14(24-17)16(22)21-13-5-4-11-8-19-7-6-12(11)15(13)18;;/h4-5,9-10,19H,3,6-8H2,1-2H3,(H,21,22);2*1H
InChIKeyIQEGYNBMQAGNOQ-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.12
Rot. Bonds5

About 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride

2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 120882813) has the molecular formula C17H22Cl2FN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID120882813
Molecular FormulaC17H22Cl2FN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.08
IUPAC Name2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCOC(C)c1ncc(C(=O)Nc2ccc3c(c2F)CCNC3)s1.Cl.Cl
InChIInChI=1S/C17H20FN3O2S.2ClH/c1-3-23-10(2)17-20-9-14(24-17)16(22)21-13-5-4-11-8-19-7-6-12(11)15(13)18;;/h4-5,9-10,19H,3,6-8H2,1-2H3,(H,21,22);2*1H
InChIKeyIQEGYNBMQAGNOQ-UHFFFAOYSA-N
XLogP4.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
5-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methylthiophene-2-carboxamide;hydrochloride
CID 120883819
4-butan-2-yloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882245
2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methyl-2-propyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120883217
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide;hydrochloride
CID 120882689
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
CID 120881103
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,5-thiadiazole-3-carboxamide;hydrochloride
CID 120883747
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
CID 120884122
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 120883212

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride (CID 120882813) is 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride is CCOC(C)c1ncc(C(=O)Nc2ccc3c(c2F)CCNC3)s1.Cl.Cl.
What is the InChIKey of 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is IQEGYNBMQAGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S.2ClH/c1-3-23-10(2)17-20-9-14(24-17)16(22)21-13-5-4-11-8-19-7-6-12(11)15(13)18;;/h4-5,9-10,19H,3,6-8H2,1-2H3,(H,21,22);2*1H.
What are the key properties of 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride?
2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 422.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 120882813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).