(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride

C13H15ClFN3O2S — CID 120882971

IUPAC(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCl.O=C1N[C@H](C(=O)Nc2ccc3c(c2F)CCNC3)CS1
InChIInChI=1S/C13H14FN3O2S.ClH/c14-11-8-3-4-15-5-7(8)1-2-9(11)16-12(18)10-6-20-13(19)17-10;/h1-2,10,15H,3-6H2,(H,16,18)(H,17,19);1H/t10-;/m0./s1
InChIKeyCGNNOYCELWDWAJ-PPHPATTJSA-N
MW331.80 g/mol
LogP1.66
Rot. Bonds2

About (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride

(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 120882971) has the molecular formula C13H15ClFN3O2S and a molecular weight of 331.80 g/mol. Its IUPAC name is (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID120882971
Molecular FormulaC13H15ClFN3O2S
Molecular Weight331.80 g/mol
Exact Mass331.06
IUPAC Name(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCl.O=C1N[C@H](C(=O)Nc2ccc3c(c2F)CCNC3)CS1
InChIInChI=1S/C13H14FN3O2S.ClH/c14-11-8-3-4-15-5-7(8)1-2-9(11)16-12(18)10-6-20-13(19)17-10;/h1-2,10,15H,3-6H2,(H,16,18)(H,17,19);1H/t10-;/m0./s1
InChIKeyCGNNOYCELWDWAJ-PPHPATTJSA-N
XLogP1.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclopentanecarboxamide
CID 120883420
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiolane-2-carboxamide;hydrochloride
CID 120881587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-oxopiperidine-3-carboxamide
CID 120883928
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylpiperidine-4-carboxamide
CID 120882858
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride
CID 120883933
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 120882268
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-2-carboxamide
CID 120882416
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)adamantane-1-carboxamide;hydrochloride
CID 120883197
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 120883934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-phenylcyclohexane-1-carboxamide
CID 120883246
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120882309

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride?
The IUPAC name of (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 120882971) is (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride?
The canonical SMILES for (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride is Cl.O=C1N[C@H](C(=O)Nc2ccc3c(c2F)CCNC3)CS1.
What is the InChIKey of (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride?
The InChIKey is CGNNOYCELWDWAJ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H14FN3O2S.ClH/c14-11-8-3-4-15-5-7(8)1-2-9(11)16-12(18)10-6-20-13(19)17-10;/h1-2,10,15H,3-6H2,(H,16,18)(H,17,19);1H/t10-;/m0./s1.
What are the key properties of (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride?
(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120882971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).