2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide

C22H21ClFN3OS — CID 118289486

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C22H21ClFN3OS/c1-14-21(29-13-26-14)19(27-10-9-15-5-2-3-6-16(15)12-27)11-25-22(28)20-17(23)7-4-8-18(20)24/h2-8,13,19H,9-12H2,1H3,(H,25,28)
InChIKeyKPLIADYSKSXDMZ-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.77
Rot. Bonds5

About 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (PubChem CID 118289486) has the molecular formula C22H21ClFN3OS and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
PubChem CID118289486
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C22H21ClFN3OS/c1-14-21(29-13-26-14)19(27-10-9-15-5-2-3-6-16(15)12-27)11-25-22(28)20-17(23)7-4-8-18(20)24/h2-8,13,19H,9-12H2,1H3,(H,25,28)
InChIKeyKPLIADYSKSXDMZ-UHFFFAOYSA-N
XLogP4.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide 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 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (CID 118289486) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The InChIKey is KPLIADYSKSXDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c1-14-21(29-13-26-14)19(27-10-9-15-5-2-3-6-16(15)12-27)11-25-22(28)20-17(23)7-4-8-18(20)24/h2-8,13,19H,9-12H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide has a molecular weight of 429.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).