N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H15ClFN3O2S — CID 25050549

IUPACN-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClFN3O2S/c1-13-20(29-12-24-13)21(27)26(16-5-2-4-15(22)8-16)10-14-9-25(28)11-18-17(14)6-3-7-19(18)23/h2-9,11-12H,10H2,1H3
InChIKeyQCWKLZHMHUIADI-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.88
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25050549) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25050549
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC NameN-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClFN3O2S/c1-13-20(29-12-24-13)21(27)26(16-5-2-4-15(22)8-16)10-14-9-25(28)11-18-17(14)6-3-7-19(18)23/h2-9,11-12H,10H2,1H3
InChIKeyQCWKLZHMHUIADI-UHFFFAOYSA-N
XLogP4.88
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-N-[(8-fluoroquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42618061
N-(3-chlorophenyl)-N-[(3,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42618070
N-[(8-fluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 42618044
N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-3-methyl-1-oxidoimidazol-1-ium-4-carboxamide
CID 90746942
N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91542667
N-(3-chlorophenyl)-N-[1-(8-fluoro-2-oxo-1H-quinolin-4-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 59740758
4-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenyl-1,3-thiazole-5-carboxamide
CID 42618037
N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 59740689
N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24782901
2-(5-chloro-2-fluorophenyl)-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 103052577
[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel
CID 145462902
3-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-3-methylimidazol-3-ium-4-carboxamide
CID 87708835

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 25050549) is N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QCWKLZHMHUIADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c1-13-20(29-12-24-13)21(27)26(16-5-2-4-15(22)8-16)10-14-9-25(28)11-18-17(14)6-3-7-19(18)23/h2-9,11-12H,10H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(8-fluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25050549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).