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

C21H14Cl2FN3OS — CID 87693858

IUPACN-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cnc(Cl)c2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H14Cl2FN3OS/c1-12-19(29-11-26-12)21(28)27(15-5-2-4-14(22)8-15)10-13-9-25-20(23)18-16(13)6-3-7-17(18)24/h2-9,11H,10H2,1H3
InChIKeyZSAIPJJWSBCLDZ-UHFFFAOYSA-N
MW446.33 g/mol
LogP6.29
Rot. Bonds4

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

N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 87693858) has the molecular formula C21H14Cl2FN3OS and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID87693858
Molecular FormulaC21H14Cl2FN3OS
Molecular Weight446.33 g/mol
Exact Mass445.02
IUPAC NameN-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cnc(Cl)c2c(F)cccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H14Cl2FN3OS/c1-12-19(29-11-26-12)21(28)27(15-5-2-4-14(22)8-15)10-13-9-25-20(23)18-16(13)6-3-7-17(18)24/h2-9,11H,10H2,1H3
InChIKeyZSAIPJJWSBCLDZ-UHFFFAOYSA-N
XLogP6.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 87693858) is N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1cnc(Cl)c2c(F)cccc12)c1cccc(Cl)c1.
What is the InChIKey of N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZSAIPJJWSBCLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN3OS/c1-12-19(29-11-26-12)21(28)27(15-5-2-4-14(22)8-15)10-13-9-25-20(23)18-16(13)6-3-7-17(18)24/h2-9,11H,10H2,1H3.
What are the key properties of N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 446.33 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-chloro-8-fluoroisoquinolin-4-yl)methyl]-N-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87693858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).