4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H26ClN3O3S — CID 24891977

IUPAC4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIInChI=1S/C26H25N3O3S.ClH/c1-28(2)15-16-29(26-27-22-14-13-21(32-3)17-23(22)33-26)25(31)20-11-9-19(10-12-20)24(30)18-7-5-4-6-8-18;/h4-14,17H,15-16H2,1-3H3;1H
InChIKeyOQXIGESIBGTXFX-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.17
Rot. Bonds8

About 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 24891977) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID24891977
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIInChI=1S/C26H25N3O3S.ClH/c1-28(2)15-16-29(26-27-22-14-13-21(32-3)17-23(22)33-26)25(31)20-11-9-19(10-12-20)24(30)18-7-5-4-6-8-18;/h4-14,17H,15-16H2,1-3H3;1H
InChIKeyOQXIGESIBGTXFX-UHFFFAOYSA-N
XLogP5.17
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 24891977) is 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl.
What is the InChIKey of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is OQXIGESIBGTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S.ClH/c1-28(2)15-16-29(26-27-22-14-13-21(32-3)17-23(22)33-26)25(31)20-11-9-19(10-12-20)24(30)18-7-5-4-6-8-18;/h4-14,17H,15-16H2,1-3H3;1H.
What are the key properties of 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 496.03 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 24891977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).