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

C22H21ClFN3OS — CID 118289527

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCc3ccccc3C2)s1
InChIInChI=1S/C22H21ClFN3OS/c1-14-25-12-20(29-14)19(27-10-9-15-5-2-3-6-16(15)13-27)11-26-22(28)21-17(23)7-4-8-18(21)24/h2-8,12,19H,9-11,13H2,1H3,(H,26,28)
InChIKeyWIKJJELFSLXVAX-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.77
Rot. Bonds5

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

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (PubChem CID 118289527) 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-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
PubChem CID118289527
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESCc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCc3ccccc3C2)s1
InChIInChI=1S/C22H21ClFN3OS/c1-14-25-12-20(29-14)19(27-10-9-15-5-2-3-6-16(15)13-27)11-26-22(28)21-17(23)7-4-8-18(21)24/h2-8,12,19H,9-11,13H2,1H3,(H,26,28)
InChIKeyWIKJJELFSLXVAX-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-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-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (CID 118289527) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-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-(2-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-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is Cc1ncc(C(CNC(=O)c2c(F)cccc2Cl)N2CCc3ccccc3C2)s1.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The InChIKey is WIKJJELFSLXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c1-14-25-12-20(29-14)19(27-10-9-15-5-2-3-6-16(15)13-27)11-26-22(28)21-17(23)7-4-8-18(21)24/h2-8,12,19H,9-11,13H2,1H3,(H,26,28).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-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-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).