ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C20H21N3O4S — CID 18139413

IUPACethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)n1
InChIInChI=1S/C20H21N3O4S/c1-3-27-19(26)10-15-12-28-20(21-15)22-18(25)11-17-16-7-5-4-6-14(16)8-9-23(17)13(2)24/h4-9,12,17H,3,10-11H2,1-2H3,(H,21,22,25)
InChIKeyKTUXNLDIZFWQQE-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 18139413) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID18139413
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)n1
InChIInChI=1S/C20H21N3O4S/c1-3-27-19(26)10-15-12-28-20(21-15)22-18(25)11-17-16-7-5-4-6-14(16)8-9-23(17)13(2)24/h4-9,12,17H,3,10-11H2,1-2H3,(H,21,22,25)
InChIKeyKTUXNLDIZFWQQE-UHFFFAOYSA-N
XLogP3.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
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ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
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[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661263
ethyl 2-[2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 55649828
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
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2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51292807
ethyl 2-[2-[[2-(thian-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 80710853
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)acetamide
CID 60552472
N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
CID 46441324
ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]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-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 18139413) is ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)n1.
What is the InChIKey of ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KTUXNLDIZFWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-27-19(26)10-15-12-28-20(21-15)22-18(25)11-17-16-7-5-4-6-14(16)8-9-23(17)13(2)24/h4-9,12,17H,3,10-11H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 399.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18139413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).