ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate

C21H24N4O4S — CID 20924581

IUPACethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1
InChIInChI=1S/C21H24N4O4S/c1-4-29-18(26)9-14-12-30-21(22-14)24-20(28)23-17-11-25(10-13(2)3)19(27)16-8-6-5-7-15(16)17/h5-8,11-13H,4,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyCBACJGMKNVHOOH-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 20924581) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID20924581
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1
InChIInChI=1S/C21H24N4O4S/c1-4-29-18(26)9-14-12-30-21(22-14)24-20(28)23-17-11-25(10-13(2)3)19(27)16-8-6-5-7-15(16)17/h5-8,11-13H,4,9-10H2,1-3H3,(H2,22,23,24,28)
InChIKeyCBACJGMKNVHOOH-UHFFFAOYSA-N
XLogP3.86
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
Ethyl (2-{[(4-methylphenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 702014
ethyl (2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 1147803
2-[2-[[Benzamido(sulfanylidene)methyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 805875
Ethyl {2-[(3,5-dimethylbenzoyl)amino]-1,3-thiazol-4-yl}acetate
CID 912543
{2-[3-(2-Methyl-benzoyl)-thioureido]-thiazol-4-yl}-acetic acid ethyl ester
CID 1072709
ethyl (2-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-1,3-thiazol-4-yl)acetate
CID 1180862
Ethyl 2-(2-(3-(4-methylbenzoyl)thioureido)thiazol-4-yl)acetate
CID 1330547
ethyl (2-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoyl]amino}-1,3-thiazol-4-yl)acetate
CID 1556129
Ethyl (2-{[4-(butyrylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CID 2202531
Ethyl (2-{[4-(pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CID 2206908
Ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate (CID 20924581) is ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1.
What is the InChIKey of ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CBACJGMKNVHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-29-18(26)9-14-12-30-21(22-14)24-20(28)23-17-11-25(10-13(2)3)19(27)16-8-6-5-7-15(16)17/h5-8,11-13H,4,9-10H2,1-3H3,(H2,22,23,24,28).
What are the key properties of ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 428.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 20924581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).