2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C21H19N3O2S — CID 26691267

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C21H19N3O2S/c1-13-7-8-17-19(11-13)27-21(22-17)23-20(26)12-18-16-6-4-3-5-15(16)9-10-24(18)14(2)25/h3-11,18H,12H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyPGXKUCATJDLVPC-SFHVURJKSA-N
MW377.47 g/mol
LogP4.51
Rot. Bonds3

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 26691267) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID26691267
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C21H19N3O2S/c1-13-7-8-17-19(11-13)27-21(22-17)23-20(26)12-18-16-6-4-3-5-15(16)9-10-24(18)14(2)25/h3-11,18H,12H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyPGXKUCATJDLVPC-SFHVURJKSA-N
XLogP4.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
ethyl 2-[2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18139413
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 38846870
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
CID 52909428
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 43067104
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-adamantyl)acetamide
CID 26687467

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 26691267) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PGXKUCATJDLVPC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13-7-8-17-19(11-13)27-21(22-17)23-20(26)12-18-16-6-4-3-5-15(16)9-10-24(18)14(2)25/h3-11,18H,12H2,1-2H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 377.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 26691267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).