N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride

C25H28ClN3O3S — CID 24761837

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)sc2c1.Cl
InChIInChI=1S/C25H27N3O3S.ClH/c1-5-31-19-10-11-21-23(16-19)32-25(26-21)28(13-12-27(2)3)24(29)20-14-17-8-6-7-9-18(17)15-22(20)30-4;/h6-11,14-16H,5,12-13H2,1-4H3;1H
InChIKeyOFYGCOFPWPQZPZ-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.49
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 24761837) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride
PubChem CID24761837
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)sc2c1.Cl
InChIInChI=1S/C25H27N3O3S.ClH/c1-5-31-19-10-11-21-23(16-19)32-25(26-21)28(13-12-27(2)3)24(29)20-14-17-8-6-7-9-18(17)15-22(20)30-4;/h6-11,14-16H,5,12-13H2,1-4H3;1H
InChIKeyOFYGCOFPWPQZPZ-UHFFFAOYSA-N
XLogP5.49
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride (CID 24761837) is N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is OFYGCOFPWPQZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.ClH/c1-5-31-19-10-11-21-23(16-19)32-25(26-21)28(13-12-27(2)3)24(29)20-14-17-8-6-7-9-18(17)15-22(20)30-4;/h6-11,14-16H,5,12-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 486.04 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 24761837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).