2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

C20H18N4O3S — CID 95205769

IUPAC2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](c1nccs1)N(C)C(=O)c1coc(COc2cccc3cnccc23)n1
InChIInChI=1S/C20H18N4O3S/c1-13(19-22-8-9-28-19)24(2)20(25)16-11-27-18(23-16)12-26-17-5-3-4-14-10-21-7-6-15(14)17/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyDCEICMPSJVPGQU-CYBMUJFWSA-N
MW394.46 g/mol
LogP4.09
Rot. Bonds6

About 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 95205769) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID95205769
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](c1nccs1)N(C)C(=O)c1coc(COc2cccc3cnccc23)n1
InChIInChI=1S/C20H18N4O3S/c1-13(19-22-8-9-28-19)24(2)20(25)16-11-27-18(23-16)12-26-17-5-3-4-14-10-21-7-6-15(14)17/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyDCEICMPSJVPGQU-CYBMUJFWSA-N
XLogP4.09
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 42194089
N-benzyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 25482555
N-cyclohexyl-2-(isoquinolin-5-yloxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
CID 26391353
N-[(3R)-3-hydroxybutyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95189225
N-[(2S)-butan-2-yl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 26405987
2-(isoquinolin-5-yloxymethyl)-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 42288089
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56723626
2-(isoquinolin-5-yloxymethyl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide
CID 42198455
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 45211746
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95388525
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56705364
[2-(isoquinolin-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56706479

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide (CID 95205769) is 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide is C[C@H](c1nccs1)N(C)C(=O)c1coc(COc2cccc3cnccc23)n1.
What is the InChIKey of 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DCEICMPSJVPGQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13(19-22-8-9-28-19)24(2)20(25)16-11-27-18(23-16)12-26-17-5-3-4-14-10-21-7-6-15(14)17/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide?
2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-yloxymethyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 95205769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).