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

C22H14ClFN4OS — CID 25050551

IUPACN-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cnc(C#N)c2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C22H14ClFN4OS/c1-13-21(30-12-27-13)22(29)28(16-5-2-4-15(23)8-16)11-14-10-26-19(9-25)20-17(14)6-3-7-18(20)24/h2-8,10,12H,11H2,1H3
InChIKeyYLPZNVAKSJBODF-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.51
Rot. Bonds4

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

N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25050551) has the molecular formula C22H14ClFN4OS and a molecular weight of 436.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25050551
Molecular FormulaC22H14ClFN4OS
Molecular Weight436.90 g/mol
Exact Mass436.06
IUPAC NameN-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cnc(C#N)c2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C22H14ClFN4OS/c1-13-21(30-12-27-13)22(29)28(16-5-2-4-15(23)8-16)11-14-10-26-19(9-25)20-17(14)6-3-7-18(20)24/h2-8,10,12H,11H2,1H3
InChIKeyYLPZNVAKSJBODF-UHFFFAOYSA-N
XLogP5.51
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 25050551) is N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1cnc(C#N)c2c(F)cccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is YLPZNVAKSJBODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4OS/c1-13-21(30-12-27-13)22(29)28(16-5-2-4-15(23)8-16)11-14-10-26-19(9-25)20-17(14)6-3-7-18(20)24/h2-8,10,12H,11H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(1-cyano-8-fluoroisoquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25050551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).