N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide

C22H18N4O2S — CID 166356156

IUPACN-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CSCN2C(=O)Cc2cccc3cnccc23)cc1
InChIInChI=1S/C22H18N4O2S/c23-11-15-4-6-18(7-5-15)25-22(28)20-13-29-14-26(20)21(27)10-16-2-1-3-17-12-24-9-8-19(16)17/h1-9,12,20H,10,13-14H2,(H,25,28)
InChIKeyMPQXRWAWWSNAIQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.19
Rot. Bonds4

About N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide

N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 166356156) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide
PubChem CID166356156
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CSCN2C(=O)Cc2cccc3cnccc23)cc1
InChIInChI=1S/C22H18N4O2S/c23-11-15-4-6-18(7-5-15)25-22(28)20-13-29-14-26(20)21(27)10-16-2-1-3-17-12-24-9-8-19(16)17/h1-9,12,20H,10,13-14H2,(H,25,28)
InChIKeyMPQXRWAWWSNAIQ-UHFFFAOYSA-N
XLogP3.19
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide (CID 166356156) is N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide is N#Cc1ccc(NC(=O)C2CSCN2C(=O)Cc2cccc3cnccc23)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is MPQXRWAWWSNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-11-15-4-6-18(7-5-15)25-22(28)20-13-29-14-26(20)21(27)10-16-2-1-3-17-12-24-9-8-19(16)17/h1-9,12,20H,10,13-14H2,(H,25,28).
What are the key properties of N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide?
N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 166356156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).