3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide

C25H21N5O2S — CID 58829896

IUPAC3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(C)c(-c4ccc5nc(N)ncc5c4)c3)sc2c1
InChIInChI=1S/C25H21N5O2S/c1-3-32-18-7-9-21-22(12-18)33-25(29-21)30-23(31)16-5-4-14(2)19(11-16)15-6-8-20-17(10-15)13-27-24(26)28-20/h4-13H,3H2,1-2H3,(H2,26,27,28)(H,29,30,31)
InChIKeyCQZCEEBYUBTUQJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.45
Rot. Bonds5

About 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide

3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide (PubChem CID 58829896) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
PubChem CID58829896
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(C)c(-c4ccc5nc(N)ncc5c4)c3)sc2c1
InChIInChI=1S/C25H21N5O2S/c1-3-32-18-7-9-21-22(12-18)33-25(29-21)30-23(31)16-5-4-14(2)19(11-16)15-6-8-20-17(10-15)13-27-24(26)28-20/h4-13H,3H2,1-2H3,(H2,26,27,28)(H,29,30,31)
InChIKeyCQZCEEBYUBTUQJ-UHFFFAOYSA-N
XLogP5.45
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 139541311
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 141404414
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 27283138
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
6-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 78859276
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide (CID 58829896) is 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide is CCOc1ccc2nc(NC(=O)c3ccc(C)c(-c4ccc5nc(N)ncc5c4)c3)sc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The InChIKey is CQZCEEBYUBTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-3-32-18-7-9-21-22(12-18)33-25(29-21)30-23(31)16-5-4-14(2)19(11-16)15-6-8-20-17(10-15)13-27-24(26)28-20/h4-13H,3H2,1-2H3,(H2,26,27,28)(H,29,30,31).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide has a molecular weight of 455.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide is sourced from PubChem (CID 58829896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).