N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H15ClFN3OS — CID 25050550

IUPACN-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClFN3OS/c1-13-20(28-12-25-13)21(27)26(16-5-2-4-15(22)8-16)11-14-9-24-10-18-17(14)6-3-7-19(18)23/h2-10,12H,11H2,1H3
InChIKeyXXIXGQOROJMOBY-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.64
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25050550) has the molecular formula C21H15ClFN3OS and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25050550
Molecular FormulaC21H15ClFN3OS
Molecular Weight411.89 g/mol
Exact Mass411.06
IUPAC NameN-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClFN3OS/c1-13-20(28-12-25-13)21(27)26(16-5-2-4-15(22)8-16)11-14-9-24-10-18-17(14)6-3-7-19(18)23/h2-10,12H,11H2,1H3
InChIKeyXXIXGQOROJMOBY-UHFFFAOYSA-N
XLogP5.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 25050550) is N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XXIXGQOROJMOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3OS/c1-13-20(28-12-25-13)21(27)26(16-5-2-4-15(22)8-16)11-14-9-24-10-18-17(14)6-3-7-19(18)23/h2-10,12H,11H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-N-[(8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 5.64, 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-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25050550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).