2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide

C28H22FN3O2S — CID 118916564

IUPAC2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3csc(-c4ccc(F)cc4)n3)c3cnccc23)c1
InChIInChI=1S/C28H22FN3O2S/c1-34-23-4-2-3-19(13-23)24-10-7-20(26-16-30-12-11-25(24)26)15-31-27(33)14-22-17-35-28(32-22)18-5-8-21(29)9-6-18/h2-13,16-17H,14-15H2,1H3,(H,31,33)
InChIKeyZNKFQRSWVNJAPX-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.03
Rot. Bonds7

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide (PubChem CID 118916564) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide
PubChem CID118916564
Molecular FormulaC28H22FN3O2S
Molecular Weight483.57 g/mol
Exact Mass483.14
IUPAC Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3csc(-c4ccc(F)cc4)n3)c3cnccc23)c1
InChIInChI=1S/C28H22FN3O2S/c1-34-23-4-2-3-19(13-23)24-10-7-20(26-16-30-12-11-25(24)26)15-31-27(33)14-22-17-35-28(32-22)18-5-8-21(29)9-6-18/h2-13,16-17H,14-15H2,1H3,(H,31,33)
InChIKeyZNKFQRSWVNJAPX-UHFFFAOYSA-N
XLogP6.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide (CID 118916564) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3csc(-c4ccc(F)cc4)n3)c3cnccc23)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
The InChIKey is ZNKFQRSWVNJAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-34-23-4-2-3-19(13-23)24-10-7-20(26-16-30-12-11-25(24)26)15-31-27(33)14-22-17-35-28(32-22)18-5-8-21(29)9-6-18/h2-13,16-17H,14-15H2,1H3,(H,31,33).
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide is sourced from PubChem (CID 118916564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).